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ACDBLOCKS-ZINC02582694

 MMsINC code: MMs00001116
Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])c1[nH]c2c(cc(cc2C)C)c1
InChI:   InChI=1/C11H11NO2/c1-6-3-7(2)10-8(4-6)5-9(12-10)11(13)14/h3-5,12H,1-2H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.206 g/mol  logS: -2.69194  SlogP: 1.14824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02054  Sterimol/B1: 2.3655  Sterimol/B2: 2.52118  Sterimol/B3: 2.99939
  Sterimol/B4: 5.92486  Sterimol/L: 12.0609 
 
 Surface and Volume Properties
  Accessible surface: 387.887  Positive charged surface: 195.978  Negative charged surface: 186.559  Volume: 183
  Hydrophobic surface: 275.1  Hydrophilic surface: 112.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00001115
ACDBLOCKS-ZINC02582694