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PUBCHEM-ZINC02135030

 MMsINC code: MMs02874612
Type: Neutral
Formula: C17H18O3
SMILES:   OC(=O)Cc1ccccc1-c1ccccc1CCCO
InChI:   InChI=1/C17H18O3/c18-11-5-8-13-6-1-3-9-15(13)16-10-4-2-7-14(16)12-17(19)20/h1-4,6-7,9-10,18H,5,8,11-12H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -3.87639  SlogP: 2.90554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401108  Sterimol/B1: 2.53738  Sterimol/B2: 3.66684  Sterimol/B3: 4.95701
  Sterimol/B4: 9.36835  Sterimol/L: 12.5945 
 
 Surface and Volume Properties
  Accessible surface: 494.581  Positive charged surface: 322.039  Negative charged surface: 172.169  Volume: 272
  Hydrophobic surface: 357.51  Hydrophilic surface: 137.071
 
 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


MMs02874613
PUBCHEM-ZINC02135030