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ACROSORGANICS-ZINC00297656

 MMsINC code: MMs00006653
Type: Neutral
Formula: C14H14Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)CO)Cn1ccnc1
InChI:   InChI=1/C14H14Cl2N2O3/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14/h1-5,9,11,19H,6-8H2/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=71.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.183 g/mol  logS: -3.40713  SlogP: 3.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170883  Sterimol/B1: 3.21325  Sterimol/B2: 4.13159  Sterimol/B3: 4.67735
  Sterimol/B4: 5.52956  Sterimol/L: 14.3753 
 
 Surface and Volume Properties
  Accessible surface: 508.631  Positive charged surface: 299.72  Negative charged surface: 208.911  Volume: 277.5
  Hydrophobic surface: 427.948  Hydrophilic surface: 80.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.