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ENAMINE-ZINC05785937

 MMsINC code: MMs01638375
Type: Neutral
Formula: C19H26ClNO4
SMILES:   Clc1ccc(cc1N)C(OCC(OC1CC(CCC1C(C)C)C)=O)=O
InChI:   InChI=1/C19H26ClNO4/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)13-5-7-15(20)16(21)9-13/h5,7,9,11-12,14,17H,4,6,8,10,21H2,1-3H3/t12-,14-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.873 g/mol  logS: -5.84852  SlogP: 4.083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792395  Sterimol/B1: 2.36462  Sterimol/B2: 3.30264  Sterimol/B3: 4.61893
  Sterimol/B4: 7.87465  Sterimol/L: 17.7515 
 
 Surface and Volume Properties
  Accessible surface: 625.121  Positive charged surface: 384.996  Negative charged surface: 240.125  Volume: 349.5
  Hydrophobic surface: 461.208  Hydrophilic surface: 163.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.