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PUBCHEM-ZINC02531953

 MMsINC code: MMs02895504
Type: Neutral
Formula: C16H22N2O4
SMILES:   o1c2cc(n(c2cc1)CC(O)CN1CCCCC1)C(OC)=O
InChI:   InChI=1/C16H22N2O4/c1-21-16(20)14-9-15-13(5-8-22-15)18(14)11-12(19)10-17-6-3-2-4-7-17/h5,8-9,12,19H,2-4,6-7,10-11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.12039  SlogP: 2.1341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103148  Sterimol/B1: 2.13067  Sterimol/B2: 2.74344  Sterimol/B3: 4.34287
  Sterimol/B4: 9.25293  Sterimol/L: 14.1912 
 
 Surface and Volume Properties
  Accessible surface: 539.882  Positive charged surface: 385.006  Negative charged surface: 154.876  Volume: 295.75
  Hydrophobic surface: 455.681  Hydrophilic surface: 84.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02895505
PUBCHEM-ZINC02531953