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NCID-ZINC05179359

 MMsINC code: MMs02445784
Type: Neutral
Formula: C13H15NO6
SMILES:   O1N(C(=O)c2ccccc2)C(C)C(O)C(O)C1C(O)=O
InChI:   InChI=1/C13H15NO6/c1-7-9(15)10(16)11(13(18)19)20-14(7)12(17)8-5-3-2-4-6-8/h2-7,9-11,15-16H,1H3,(H,18,19)/t7-,9+,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.264 g/mol  logS: -1.74639  SlogP: -0.3625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960374  Sterimol/B1: 2.04741  Sterimol/B2: 2.56306  Sterimol/B3: 4.74431
  Sterimol/B4: 7.63436  Sterimol/L: 12.7102 
 
 Surface and Volume Properties
  Accessible surface: 459.826  Positive charged surface: 276.534  Negative charged surface: 183.292  Volume: 244.125
  Hydrophobic surface: 254.292  Hydrophilic surface: 205.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02445785
NCID-ZINC05179359