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PUBCHEM-ZINC00022834

MMsINC code: MMs02626863

Type: Neutral
Formula: C18H22O3
SMILES:   O=C1CC2C(CCCC2(c2c1cccc2)C)(C(OC)=O)C
InChI:   InChI=1/C18H22O3/c1-17-9-6-10-18(2,16(20)21-3)15(17)11-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,15H,6,9-11H2,1-3H3/t15-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.28261  SlogP: 3.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320441  Sterimol/B1: 2.96229  Sterimol/B2: 4.79984  Sterimol/B3: 4.84801
  Sterimol/B4: 5.90612  Sterimol/L: 12.3891 
 
 Surface and Volume Properties
  Accessible surface: 473.203  Positive charged surface: 316.583  Negative charged surface: 156.62  Volume: 280
  Hydrophobic surface: 391.731  Hydrophilic surface: 81.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.