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NCID-ZINC04900812

 MMsINC code: MMs02415238
Type: Neutral
Formula: C30H48O4
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(O)=O)(C)C)C)C1(CO)C
)C
InChI:   InChI=1/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22-,23-,26-,27-,28-,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.71 g/mol  logS: -8.092  SlogP: 6.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133773  Sterimol/B1: 2.21426  Sterimol/B2: 4.28617  Sterimol/B3: 4.77533
  Sterimol/B4: 7.40914  Sterimol/L: 16.2538 
 
 Surface and Volume Properties
  Accessible surface: 651.457  Positive charged surface: 477.782  Negative charged surface: 173.675  Volume: 477.125
  Hydrophobic surface: 418.579  Hydrophilic surface: 232.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02415239
NCID-ZINC04900812