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NCID-ZINC01727572

 MMsINC code: MMs02351110
Type: Neutral
Formula: C11H15NO4
SMILES:   OC(=O)C1C2C3C(C(CC2)C1C(O)=O)C3N
InChI:   InChI=1/C11H15NO4/c12-9-5-3-1-2-4(6(5)9)8(11(15)16)7(3)10(13)14/h3-9H,1-2,12H2,(H,13,14)(H,15,16)/t3-,4+,5+,6-,7+,8-,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -0.56882  SlogP: 0.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370862  Sterimol/B1: 2.4762  Sterimol/B2: 3.25626  Sterimol/B3: 4.47245
  Sterimol/B4: 5.67263  Sterimol/L: 10.3117 
 
 Surface and Volume Properties
  Accessible surface: 387.392  Positive charged surface: 285.344  Negative charged surface: 102.048  Volume: 199.625
  Hydrophobic surface: 182.41  Hydrophilic surface: 204.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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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Ions/Tautomers related molecules


MMs02351111
NCID-ZINC01727572