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NCID-ZINC04758129

 MMsINC code: MMs02400461
Type: Neutral
Formula: C27H32O6
SMILES:   Oc1c2c(CC3C4C(CCC23C)C2(C(=CC(=O)CC2)CC4)C)c(C(OC)=O)c(c1)C(
OC)=O
InChI:   InChI=1/C27H32O6/c1-26-9-7-15(28)11-14(26)5-6-16-19(26)8-10-27(2)20(16)12-17-22(25(31)33-4)18(24(30)32-3)13-21(29)23(17)27/h11,13,16,19-20,29H,5-10,12H2,1-4H3/t16-,19+,20+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.547 g/mol  logS: -7.58101  SlogP: 4.51097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638667  Sterimol/B1: 1.98748  Sterimol/B2: 4.33263  Sterimol/B3: 5.47208
  Sterimol/B4: 6.82829  Sterimol/L: 19.4062 
 
 Surface and Volume Properties
  Accessible surface: 683.797  Positive charged surface: 491.508  Negative charged surface: 192.289  Volume: 428.375
  Hydrophobic surface: 517.398  Hydrophilic surface: 166.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.