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PUBCHEM-ZINC05976094

 MMsINC code: MMs03471552
Type: Neutral
Formula: C17H24ClNO3
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)CC(O)COCC=C
InChI:   InChI=1/C17H24ClNO3/c1-2-11-22-13-16(20)12-19-9-7-17(21,8-10-19)14-3-5-15(18)6-4-14/h2-6,16,20-21H,1,7-13H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.836 g/mol  logS: -2.77679  SlogP: 2.4984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441455  Sterimol/B1: 2.53214  Sterimol/B2: 3.25609  Sterimol/B3: 4.43198
  Sterimol/B4: 5.34597  Sterimol/L: 20.2281 
 
 Surface and Volume Properties
  Accessible surface: 600.178  Positive charged surface: 376.763  Negative charged surface: 223.415  Volume: 317.375
  Hydrophobic surface: 462.299  Hydrophilic surface: 137.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03471553
PUBCHEM-ZINC05976094