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NCID-ZINC01656301

 MMsINC code: MMs02294807
Type: Neutral
Formula: C10H13NO3
SMILES:   O(CCO)C(=O)NCc1ccccc1
InChI:   InChI=1/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.54374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.40529  SlogP: 1.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782374  Sterimol/B1: 2.92599  Sterimol/B2: 2.95139  Sterimol/B3: 4.02052
  Sterimol/B4: 4.13036  Sterimol/L: 14.3707 
 
 Surface and Volume Properties
  Accessible surface: 435.751  Positive charged surface: 295.026  Negative charged surface: 140.725  Volume: 192.5
  Hydrophobic surface: 314.059  Hydrophilic surface: 121.692
 
 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: no related molecules available.