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PUBCHEM-ZINC05975437

 MMsINC code: MMs03470930
Type: Neutral
Formula: C17H22ClNO3
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)CC(O)COCC#C
InChI:   InChI=1/C17H22ClNO3/c1-2-11-22-13-16(20)12-19-9-7-17(21,8-10-19)14-3-5-15(18)6-4-14/h1,3-6,16,20-21H,7-13H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.82 g/mol  logS: -3.19921  SlogP: 1.94561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450795  Sterimol/B1: 2.36632  Sterimol/B2: 3.01737  Sterimol/B3: 3.81231
  Sterimol/B4: 6.2401  Sterimol/L: 19.8823 
 
 Surface and Volume Properties
  Accessible surface: 596.273  Positive charged surface: 344.412  Negative charged surface: 251.861  Volume: 312.25
  Hydrophobic surface: 490.965  Hydrophilic surface: 105.308
 
 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


MMs03470931
PUBCHEM-ZINC05975437