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OAKWOOD-ZINC04244962

 MMsINC code: MMs02549636
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)C1(Nc2ccccc2C)CCCC1
InChI:   InChI=1/C13H17NO2/c1-10-6-2-3-7-11(10)14-13(12(15)16)8-4-5-9-13/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.29357  SlogP: 2.80432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238722  Sterimol/B1: 2.04662  Sterimol/B2: 4.1683  Sterimol/B3: 4.27943
  Sterimol/B4: 6.68626  Sterimol/L: 11.5718 
 
 Surface and Volume Properties
  Accessible surface: 429.508  Positive charged surface: 275.764  Negative charged surface: 153.744  Volume: 223
  Hydrophobic surface: 352.842  Hydrophilic surface: 76.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02549637
OAKWOOD-ZINC04244962