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ACROSORGANICS-ZINC02517124

 MMsINC code: MMs00013904
Type: Neutral
Formula: C14H17Cl2NO4
SMILES:   Clc1cc(ccc1Cl)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.199 g/mol  logS: -4.11535  SlogP: 3.51377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137274  Sterimol/B1: 2.27991  Sterimol/B2: 4.94577  Sterimol/B3: 5.35707
  Sterimol/B4: 7.65835  Sterimol/L: 12.6072 
 
 Surface and Volume Properties
  Accessible surface: 561.253  Positive charged surface: 275.624  Negative charged surface: 285.629  Volume: 290.75
  Hydrophobic surface: 393.006  Hydrophilic surface: 168.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00013905
ACROSORGANICS-ZINC02517124