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PUBCHEM-ZINC02135213

 MMsINC code: MMs02874699
Type: Neutral
Formula: C18H20O3
SMILES:   OC(=O)CCc1ccccc1-c1ccccc1CCCO
InChI:   InChI=1/C18H20O3/c19-13-5-8-14-6-1-3-9-16(14)17-10-4-2-7-15(17)11-12-18(20)21/h1-4,6-7,9-10,19H,5,8,11-13H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -3.75831  SlogP: 3.29564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411315  Sterimol/B1: 2.54121  Sterimol/B2: 3.20242  Sterimol/B3: 5.57594
  Sterimol/B4: 9.39605  Sterimol/L: 13.6366 
 
 Surface and Volume Properties
  Accessible surface: 524.163  Positive charged surface: 339.386  Negative charged surface: 184.005  Volume: 289.25
  Hydrophobic surface: 373.224  Hydrophilic surface: 150.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02874700
PUBCHEM-ZINC02135213