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CHEMDIV-ZINC00259000

 MMsINC code: MMs00847064
Type: Ionized
Formula: C10H10NO3-
SMILES:   O1c2c(NCC1C(=O)[O-])cc(cc2)C
InChI:   InChI=1/C10H11NO3/c1-6-2-3-8-7(4-6)11-5-9(14-8)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -2.11077  SlogP: -0.08218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398685  Sterimol/B1: 2.83487  Sterimol/B2: 2.93289  Sterimol/B3: 3.4898
  Sterimol/B4: 4.63584  Sterimol/L: 12.4088 
 
 Surface and Volume Properties
  Accessible surface: 380.977  Positive charged surface: 225.591  Negative charged surface: 155.386  Volume: 177.75
  Hydrophobic surface: 254.517  Hydrophilic surface: 126.46
 
 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:


MMs00847063
CHEMDIV-ZINC00259000