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PUBCHEM-ZINC02016928

 MMsINC code: MMs02852795
Type: Neutral
Formula: C14H21ClN2O2
SMILES:   Clc1ccc(cc1)COC(=O)NCCN(CC)CC
InChI:   InChI=1/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)19-11-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.787 g/mol  logS: -2.89443  SlogP: 3.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432995  Sterimol/B1: 2.50013  Sterimol/B2: 3.16535  Sterimol/B3: 3.75731
  Sterimol/B4: 6.22903  Sterimol/L: 18.3804 
 
 Surface and Volume Properties
  Accessible surface: 577.436  Positive charged surface: 361.502  Negative charged surface: 215.934  Volume: 281.75
  Hydrophobic surface: 459.036  Hydrophilic surface: 118.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02852796
PUBCHEM-ZINC02016928