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PUBCHEM-ZINC05422758

 MMsINC code: MMs03264871
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(Nc1ccccc1)CC
InChI:   InChI=1/C10H13NO2/c1-2-9(10(12)13)11-8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.70616  SlogP: 1.9617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150483  Sterimol/B1: 2.11583  Sterimol/B2: 2.51372  Sterimol/B3: 4.26034
  Sterimol/B4: 6.36495  Sterimol/L: 11.1916 
 
 Surface and Volume Properties
  Accessible surface: 389.458  Positive charged surface: 235.342  Negative charged surface: 154.116  Volume: 181.25
  Hydrophobic surface: 273.449  Hydrophilic surface: 116.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03264872
PUBCHEM-ZINC05422758