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PUBCHEM-ZINC06227466

 MMsINC code: MMs03622538
Type: Ionized
Formula: C16H8Cl2NO3-
SMILES:   Clc1cc(Cl)cc(C(=O)[O-])c1NC(=O)C#Cc1ccccc1
InChI:   InChI=1/C16H9Cl2NO3/c17-11-8-12(16(21)22)15(13(18)9-11)19-14(20)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,19,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=34.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.15 g/mol  logS: -5.98154  SlogP: 2.34711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00303126  Sterimol/B1: 2.44265  Sterimol/B2: 2.63935  Sterimol/B3: 4.61489
  Sterimol/B4: 5.60909  Sterimol/L: 17.8815 
 
 Surface and Volume Properties
  Accessible surface: 537.892  Positive charged surface: 188.921  Negative charged surface: 348.971  Volume: 281.875
  Hydrophobic surface: 428.636  Hydrophilic surface: 109.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03622537
PUBCHEM-ZINC06227466