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PUBCHEM-ZINC05760559

 MMsINC code: MMs03373960
Type: Neutral
Formula: C11H16ClNO3
SMILES:   Clc1cc(O)c(O)cc1C(O)CNC(C)C
InChI:   InChI=1/C11H16ClNO3/c1-6(2)13-5-11(16)7-3-9(14)10(15)4-8(7)12/h3-4,6,11,13-16H,5H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.706 g/mol  logS: -1.58765  SlogP: 1.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822422  Sterimol/B1: 2.30593  Sterimol/B2: 3.169  Sterimol/B3: 4.16516
  Sterimol/B4: 5.06818  Sterimol/L: 13.8447 
 
 Surface and Volume Properties
  Accessible surface: 458.129  Positive charged surface: 275.442  Negative charged surface: 182.687  Volume: 227.375
  Hydrophobic surface: 270.41  Hydrophilic surface: 187.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03373961
PUBCHEM-ZINC05760559