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NCID-ZINC05767615

 MMsINC code: MMs02497278
Type: Neutral
Formula: C27H42O4
SMILES:   Oc1c(cc(O)cc1C)CC1(C2CCC(C(C)C)C(CCC(O)=O)C2(CCC1C)C)C
InChI:   InChI=1/C27H42O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,16,18,21-23,28,31H,7-12,15H2,1-6H3,(H,29,30)/t18-,21-,22+,23+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -8.97545  SlogP: 6.55439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14468  Sterimol/B1: 2.47127  Sterimol/B2: 5.08844  Sterimol/B3: 5.70934
  Sterimol/B4: 6.31282  Sterimol/L: 16.2662 
 
 Surface and Volume Properties
  Accessible surface: 660.285  Positive charged surface: 440.87  Negative charged surface: 219.415  Volume: 434.875
  Hydrophobic surface: 419.546  Hydrophilic surface: 240.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02497279
NCID-ZINC05767615