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ENAMINE-ZINC06939354

 MMsINC code: MMs01714503
Type: Neutral
Formula: C18H28ClNO2
SMILES:   Clc1ccccc1COCC(O)CNC1CCCC(C)C1C
InChI:   InChI=1/C18H28ClNO2/c1-13-6-5-9-18(14(13)2)20-10-16(21)12-22-11-15-7-3-4-8-17(15)19/h3-4,7-8,13-14,16,18,20-21H,5-6,9-12H2,1-2H3/t13-,14+,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.88 g/mol  logS: -3.9879  SlogP: 3.8982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394804  Sterimol/B1: 2.86112  Sterimol/B2: 3.4305  Sterimol/B3: 3.68918
  Sterimol/B4: 5.72928  Sterimol/L: 19.2664 
 
 Surface and Volume Properties
  Accessible surface: 620.076  Positive charged surface: 406.346  Negative charged surface: 213.73  Volume: 334.125
  Hydrophobic surface: 529.721  Hydrophilic surface: 90.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01714504
ENAMINE-ZINC06939354