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ENAMINE-ZINC01462749

 MMsINC code: MMs01240615
Type: Neutral
Formula: C10H11N2O3-
SMILES:   O=C(Nc1ccc(N)cc1)CCC(=O)[O-]
InChI:   InChI=1/C10H12N2O3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.209 g/mol  logS: -1.32798  SlogP: -0.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940462  Sterimol/B1: 2.37012  Sterimol/B2: 2.37047  Sterimol/B3: 2.4984
  Sterimol/B4: 5.06738  Sterimol/L: 15.2576 
 
 Surface and Volume Properties
  Accessible surface: 418.525  Positive charged surface: 244.904  Negative charged surface: 173.621  Volume: 192
  Hydrophobic surface: 214.103  Hydrophilic surface: 204.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01240616
ENAMINE-ZINC01462749