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NCID-ZINC05758086

 MMsINC code: MMs02494393
Type: Neutral
Formula: C20H24O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C20H24O3/c1-20-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(20)9-12-10-18(22)23-19(12)20/h3,5,8,12,15-17,19,21H,2,4,6-7,9-10H2,1H3/t12-,15+,16-,17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.409 g/mol  logS: -4.73442  SlogP: 3.78987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164279  Sterimol/B1: 2.1103  Sterimol/B2: 2.7007  Sterimol/B3: 6.14922
  Sterimol/B4: 6.59575  Sterimol/L: 14.176 
 
 Surface and Volume Properties
  Accessible surface: 515.248  Positive charged surface: 342.189  Negative charged surface: 173.059  Volume: 302.375
  Hydrophobic surface: 381.19  Hydrophilic surface: 134.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.