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NCID-ZINC04946317

 MMsINC code: MMs02417988
Type: Neutral
Formula: C20H26O3
SMILES:   O(C(=O)C)C1CC2(C(C1)C1C(CC2)c2c(cc(O)cc2)CC1)C
InChI:   InChI=1/C20H26O3/c1-12(21)23-15-10-19-18-5-3-13-9-14(22)4-6-16(13)17(18)7-8-20(19,2)11-15/h4,6,9,15,17-19,22H,3,5,7-8,10-11H2,1-2H3/t15-,17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -5.46336  SlogP: 4.17997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728689  Sterimol/B1: 2.85037  Sterimol/B2: 2.93689  Sterimol/B3: 3.87395
  Sterimol/B4: 6.23406  Sterimol/L: 16.3446 
 
 Surface and Volume Properties
  Accessible surface: 544.887  Positive charged surface: 370.168  Negative charged surface: 174.719  Volume: 315.75
  Hydrophobic surface: 439.039  Hydrophilic surface: 105.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.