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NCID-ZINC04962178

 MMsINC code: MMs02418844
Type: Neutral
Formula: C18H20O3
SMILES:   OC1C2(C(CC1=O)C1C(CC2)c2c(cc(O)cc2)C=C1)C
InChI:   InChI=1/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-5,8,13-15,17,19,21H,6-7,9H2,1H3/t13-,14-,15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -3.32395  SlogP: 2.8688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084842  Sterimol/B1: 2.06853  Sterimol/B2: 3.9446  Sterimol/B3: 4.70305
  Sterimol/B4: 4.91207  Sterimol/L: 14.6546 
 
 Surface and Volume Properties
  Accessible surface: 479.168  Positive charged surface: 307.116  Negative charged surface: 172.052  Volume: 272.375
  Hydrophobic surface: 315.887  Hydrophilic surface: 163.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.