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NCID-ZINC01570211

 MMsINC code: MMs02230616
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)CCCc1ccccc1N
InChI:   InChI=1/C10H13NO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-2,4,6H,3,5,7,11H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.22032  SlogP: 1.67607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916477  Sterimol/B1: 2.43105  Sterimol/B2: 3.33042  Sterimol/B3: 3.36852
  Sterimol/B4: 5.78042  Sterimol/L: 13.1019 
 
 Surface and Volume Properties
  Accessible surface: 391.505  Positive charged surface: 245.083  Negative charged surface: 146.422  Volume: 178.75
  Hydrophobic surface: 247.884  Hydrophilic surface: 143.621
 
 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


MMs02230617
NCID-ZINC01570211