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NCID-ZINC01691181

 MMsINC code: MMs02323320
Type: Neutral
Formula: C18H20O3
SMILES:   O(C)c1cc2c(cc(cc2)C2CCCC2(C(O)=O)C)cc1
InChI:   InChI=1/C18H20O3/c1-18(17(19)20)9-3-4-16(18)14-6-5-13-11-15(21-2)8-7-12(13)10-14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,19,20)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -4.55787  SlogP: 4.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879997  Sterimol/B1: 2.36802  Sterimol/B2: 4.22757  Sterimol/B3: 4.57993
  Sterimol/B4: 5.69118  Sterimol/L: 15.439 
 
 Surface and Volume Properties
  Accessible surface: 512.807  Positive charged surface: 338.423  Negative charged surface: 164.081  Volume: 281.125
  Hydrophobic surface: 409.949  Hydrophilic surface: 102.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02323321
NCID-ZINC01691181