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ENAMINE-ZINC03349594

 MMsINC code: MMs01388735
Type: Neutral
Formula: C19H22Cl2N2O4
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C
InChI:   InChI=1/C19H22Cl2N2O4/c1-10-17(12(3)24)11(2)23-18(10)19(26)27-9-16(25)22-7-6-13-4-5-14(20)8-15(13)21/h4-5,8,12,23-24H,6-7,9H2,1-3H3,(H,22,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.301 g/mol  logS: -4.40536  SlogP: 3.60281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027991  Sterimol/B1: 2.12826  Sterimol/B2: 3.4734  Sterimol/B3: 4.80466
  Sterimol/B4: 7.2406  Sterimol/L: 22.2981 
 
 Surface and Volume Properties
  Accessible surface: 689.881  Positive charged surface: 363.119  Negative charged surface: 326.762  Volume: 369.125
  Hydrophobic surface: 517.116  Hydrophilic surface: 172.765
 
 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: no related molecules available.