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NCID-ZINC01764098

 MMsINC code: MMs02368833
Type: Ionized
Formula: C11H12NO4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/p-1/t5-,6+,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -1.95852  SlogP: -1.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160384  Sterimol/B1: 3.18286  Sterimol/B2: 3.27819  Sterimol/B3: 3.92523
  Sterimol/B4: 4.81743  Sterimol/L: 12.3281 
 
 Surface and Volume Properties
  Accessible surface: 392.531  Positive charged surface: 231.368  Negative charged surface: 161.163  Volume: 194.75
  Hydrophobic surface: 239.308  Hydrophilic surface: 153.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02368832
NCID-ZINC01764098