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SIAL-ZINC02545080

 MMsINC code: MMs03914389
Type: Neutral
Formula: C18H24O3
SMILES:   OC1C2(C(CC1O)C1C(CC2)c2c(cc(O)cc2)CC1)C
InChI:   InChI=1/C18H24O3/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/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -3.81408  SlogP: 2.57997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100488  Sterimol/B1: 2.0099  Sterimol/B2: 3.47195  Sterimol/B3: 4.88253
  Sterimol/B4: 5.41068  Sterimol/L: 14.462 
 
 Surface and Volume Properties
  Accessible surface: 486.849  Positive charged surface: 348.944  Negative charged surface: 137.904  Volume: 282.875
  Hydrophobic surface: 334.227  Hydrophilic surface: 152.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.