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ENAMINE-ZINC03220027

 MMsINC code: MMs01312820
Type: Neutral
Formula: C19H25ClO5
SMILES:   Clc1cc(C(OCC(OC2CC(CCC2C(C)C)C)=O)=O)c(O)cc1
InChI:   InChI=1/C19H25ClO5/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)15-9-13(20)5-7-16(15)21/h5,7,9,11-12,14,17,21H,4,6,8,10H2,1-3H3/t12-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.857 g/mol  logS: -5.76569  SlogP: 4.2064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0766784  Sterimol/B1: 2.15322  Sterimol/B2: 3.51004  Sterimol/B3: 5.57817
  Sterimol/B4: 9.12023  Sterimol/L: 17.1663 
 
 Surface and Volume Properties
  Accessible surface: 638.289  Positive charged surface: 392.664  Negative charged surface: 245.625  Volume: 347.25
  Hydrophobic surface: 478.706  Hydrophilic surface: 159.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.