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NCID-ZINC05940189

 MMsINC code: MMs02512130
Type: Neutral
Formula: C30H46O3
SMILES:   OC1CCC2(C(CCC3(C2C=CC2=C4C(C)C(CCC4(CCC23C)C(O)=O)C)C)C1(C)C
)C
InChI:   InChI=1/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8-9,18-19,21-23,31H,10-17H2,1-7H3,(H,32,33)/t18-,19-,21+,22-,23-,27-,28-,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.695 g/mol  logS: -8.54561  SlogP: 7.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21882  Sterimol/B1: 2.02386  Sterimol/B2: 4.16835  Sterimol/B3: 4.34298
  Sterimol/B4: 8.90689  Sterimol/L: 14.5826 
 
 Surface and Volume Properties
  Accessible surface: 622.896  Positive charged surface: 447.316  Negative charged surface: 175.58  Volume: 466.125
  Hydrophobic surface: 426.788  Hydrophilic surface: 196.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02512131
NCID-ZINC05940189