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IBS-ZINC05203375

 MMsINC code: MMs01929117
Type: Neutral
Formula: C16H18ClNO5
SMILES:   Clc1cc2c(OC(=O)C(CC(=O)NCCCO)=C2C)cc1OC
InChI:   InChI=1/C16H18ClNO5/c1-9-10-6-12(17)14(22-2)8-13(10)23-16(21)11(9)7-15(20)18-4-3-5-19/h6,8,19H,3-5,7H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.775 g/mol  logS: -3.94938  SlogP: 1.9298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528119  Sterimol/B1: 2.18833  Sterimol/B2: 3.69911  Sterimol/B3: 3.9183
  Sterimol/B4: 6.21221  Sterimol/L: 19.2864 
 
 Surface and Volume Properties
  Accessible surface: 585.304  Positive charged surface: 377.027  Negative charged surface: 208.277  Volume: 302.375
  Hydrophobic surface: 434.288  Hydrophilic surface: 151.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.