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NCID-ZINC01684182

 MMsINC code: MMs02317664
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)CCC(=O)c1ccc(N)cc1
InChI:   InChI=1/C10H11NO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.17035  SlogP: 1.3163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115785  Sterimol/B1: 2.374  Sterimol/B2: 2.37643  Sterimol/B3: 2.53418
  Sterimol/B4: 5.23629  Sterimol/L: 14.2029 
 
 Surface and Volume Properties
  Accessible surface: 397.676  Positive charged surface: 243.169  Negative charged surface: 154.508  Volume: 181.25
  Hydrophobic surface: 205.476  Hydrophilic surface: 192.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02317665
NCID-ZINC01684182