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CHEMDIV-ZINC05135020

 MMsINC code: MMs00990753
Type: Ionized
Formula: C10H10NO3-
SMILES:   o1c2cc(n(c2cc1C)CC)C(=O)[O-]
InChI:   InChI=1/C10H11NO3/c1-3-11-7-4-6(2)14-9(7)5-8(11)10(12)13/h4-5H,3H2,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -2.15961  SlogP: 1.19252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587998  Sterimol/B1: 2.10419  Sterimol/B2: 2.36836  Sterimol/B3: 3.38154
  Sterimol/B4: 6.76279  Sterimol/L: 11.5437 
 
 Surface and Volume Properties
  Accessible surface: 379.624  Positive charged surface: 212.678  Negative charged surface: 166.947  Volume: 178.5
  Hydrophobic surface: 264.053  Hydrophilic surface: 115.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00990752
CHEMDIV-ZINC05135020