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NCID-ZINC01596281

 MMsINC code: MMs02250354
Type: Neutral
Formula: C10H13NO2
SMILES:   O(C)c1ccc(cc1)C(=O)NCC
InChI:   InChI=1/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.9086  SlogP: 1.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168837  Sterimol/B1: 2.04671  Sterimol/B2: 2.37477  Sterimol/B3: 2.37583
  Sterimol/B4: 5.55854  Sterimol/L: 14.1396 
 
 Surface and Volume Properties
  Accessible surface: 402.026  Positive charged surface: 279.995  Negative charged surface: 122.031  Volume: 183.75
  Hydrophobic surface: 324.967  Hydrophilic surface: 77.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.