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PUBCHEM-ZINC06031619

 MMsINC code: MMs03504209
Type: Neutral
Formula: C16H18ClNO5
SMILES:   Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C16H18ClNO5/c1-7(2)13(15(20)21)18-14(19)9-5-11-10(12(17)6-9)4-8(3)23-16(11)22/h5-8,13H,4H2,1-3H3,(H,18,19)(H,20,21)/t8-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.775 g/mol  logS: -3.8847  SlogP: 2.28037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488762  Sterimol/B1: 3.60776  Sterimol/B2: 3.67599  Sterimol/B3: 4.54124
  Sterimol/B4: 4.70473  Sterimol/L: 16.935 
 
 Surface and Volume Properties
  Accessible surface: 559.502  Positive charged surface: 306.674  Negative charged surface: 252.827  Volume: 300.5
  Hydrophobic surface: 329.619  Hydrophilic surface: 229.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03504210
PUBCHEM-ZINC06031619