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PUBCHEM-ZINC05328541

 MMsINC code: MMs03240670
Type: Ionized
Formula: C10H10NO3-
SMILES:   O=C(C(=O)[O-])c1ccc(N(C)C)cc1
InChI:   InChI=1/C10H11NO3/c1-11(2)8-5-3-7(4-6-8)9(12)10(13)14/h3-6H,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)=71.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -1.87349  SlogP: -0.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259661  Sterimol/B1: 2.73786  Sterimol/B2: 2.80421  Sterimol/B3: 2.90635
  Sterimol/B4: 4.60903  Sterimol/L: 12.7358 
 
 Surface and Volume Properties
  Accessible surface: 382.636  Positive charged surface: 229.628  Negative charged surface: 153.007  Volume: 183
  Hydrophobic surface: 255.039  Hydrophilic surface: 127.597
 
 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:


MMs03240669
PUBCHEM-ZINC05328541