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PUBCHEM-ZINC01258306

 MMsINC code: MMs02792000
Type: Neutral
Formula: C17H18O2
SMILES:   OC(=O)Cc1ccccc1-c1ccccc1CCC
InChI:   InChI=1/C17H18O2/c1-2-7-13-8-3-5-10-15(13)16-11-6-4-9-14(16)12-17(18)19/h3-6,8-11H,2,7,12H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -5.34649  SlogP: 3.93314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473725  Sterimol/B1: 2.30239  Sterimol/B2: 3.32184  Sterimol/B3: 5.18576
  Sterimol/B4: 9.05617  Sterimol/L: 11.9646 
 
 Surface and Volume Properties
  Accessible surface: 479.871  Positive charged surface: 304.091  Negative charged surface: 175.219  Volume: 266.375
  Hydrophobic surface: 373.061  Hydrophilic surface: 106.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02792001
PUBCHEM-ZINC01258306