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PUBCHEM-ZINC06031615

 MMsINC code: MMs03504201
Type: Neutral
Formula: C16H18ClNO6
SMILES:   Clc1cc(C(=O)NC(C(C)C)C(O)=O)c(O)c2c1CC(OC2=O)C
InChI:   InChI=1/C16H18ClNO6/c1-6(2)12(15(21)22)18-14(20)9-5-10(17)8-4-7(3)24-16(23)11(8)13(9)19/h5-7,12,19H,4H2,1-3H3,(H,18,20)(H,21,22)/t7-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.774 g/mol  logS: -3.52275  SlogP: 1.98597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496108  Sterimol/B1: 3.69594  Sterimol/B2: 3.73537  Sterimol/B3: 4.57162
  Sterimol/B4: 4.80681  Sterimol/L: 16.9477 
 
 Surface and Volume Properties
  Accessible surface: 565.985  Positive charged surface: 326.257  Negative charged surface: 239.728  Volume: 303.125
  Hydrophobic surface: 312.749  Hydrophilic surface: 253.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03504202
PUBCHEM-ZINC06031615