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ENAMINE-ZINC03261183

 MMsINC code: MMs01336851
Type: Neutral
Formula: C21H19Cl2N3O5
SMILES:   Clc1cc(Cl)cnc1NC(=O)COC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C21H19Cl2N3O5/c1-11(2)7-16(26-19(28)13-5-3-4-6-14(13)20(26)29)21(30)31-10-17(27)25-18-15(23)8-12(22)9-24-18/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,24,25,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.305 g/mol  logS: -6.42045  SlogP: 3.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504088  Sterimol/B1: 2.2619  Sterimol/B2: 2.4295  Sterimol/B3: 5.61535
  Sterimol/B4: 9.02658  Sterimol/L: 21.1431 
 
 Surface and Volume Properties
  Accessible surface: 721.041  Positive charged surface: 368.931  Negative charged surface: 352.11  Volume: 396.125
  Hydrophobic surface: 543.923  Hydrophilic surface: 177.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.