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PUBCHEM-ZINC04202953

 MMsINC code: MMs03099222
Type: Ionized
Formula: C11H12NO2-
SMILES:   O=C([O-])C(N)c1cc2CCCc2cc1
InChI:   InChI=1/C11H13NO2/c12-10(11(13)14)9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3,12H2,(H,13,14)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.222 g/mol  logS: -2.66711  SlogP: 0.02044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870321  Sterimol/B1: 3.00759  Sterimol/B2: 3.33533  Sterimol/B3: 4.01425
  Sterimol/B4: 4.98038  Sterimol/L: 11.8726 
 
 Surface and Volume Properties
  Accessible surface: 391.08  Positive charged surface: 232.97  Negative charged surface: 158.11  Volume: 185.125
  Hydrophobic surface: 257.357  Hydrophilic surface: 133.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03099221
PUBCHEM-ZINC04202953