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ENAMINE-ZINC05101784

 MMsINC code: MMs01585582
Type: Neutral
Formula: C16H20ClNO4
SMILES:   Clc1cc(O)c(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C16H20ClNO4/c1-10-4-2-3-5-13(10)18-15(20)9-22-16(21)12-7-6-11(17)8-14(12)19/h6-8,10,13,19H,2-5,9H2,1H3,(H,18,20)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.792 g/mol  logS: -3.98443  SlogP: 2.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782598  Sterimol/B1: 2.25979  Sterimol/B2: 3.4064  Sterimol/B3: 4.89253
  Sterimol/B4: 6.50613  Sterimol/L: 17.6504 
 
 Surface and Volume Properties
  Accessible surface: 573.149  Positive charged surface: 349.075  Negative charged surface: 224.074  Volume: 299.625
  Hydrophobic surface: 446.684  Hydrophilic surface: 126.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.