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PUBCHEM-ZINC06067982

MMsINC code: MMs03520946

Type: Neutral
Formula: C18H18O3
SMILES:   OC1CC2c3c(CCC2(C)C1=O)c1c(cc(O)cc1)cc3
InChI:   InChI=1/C18H18O3/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/h2-5,8,15-16,19-20H,6-7,9H2,1H3/t15-,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -3.94716  SlogP: 2.91517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719819  Sterimol/B1: 2.04012  Sterimol/B2: 3.55648  Sterimol/B3: 4.77738
  Sterimol/B4: 5.48173  Sterimol/L: 14.7758 
 
 Surface and Volume Properties
  Accessible surface: 474.628  Positive charged surface: 285.173  Negative charged surface: 180.236  Volume: 269.125
  Hydrophobic surface: 325.618  Hydrophilic surface: 149.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.