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APOLLO-ZINC04272159

 MMsINC code: MMs00057282
Type: Ionized
Formula: C11H12NO3-
SMILES:   O1CCN(CC1)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C11H13NO3/c13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12/h1-3,8H,4-7H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.221 g/mol  logS: -1.83362  SlogP: -0.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079416  Sterimol/B1: 2.48038  Sterimol/B2: 3.21024  Sterimol/B3: 3.51761
  Sterimol/B4: 6.51329  Sterimol/L: 12.0939 
 
 Surface and Volume Properties
  Accessible surface: 402.544  Positive charged surface: 255.668  Negative charged surface: 146.876  Volume: 194.75
  Hydrophobic surface: 287.593  Hydrophilic surface: 114.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00057281
APOLLO-ZINC04272159