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ASINEX-ZINC01337821

 MMsINC code: MMs00238989
Type: Neutral
Formula: C17H22N2O4
SMILES:   o1c2cc(n(c2cc1)CC(=O)N1CCCCC1C)C(OCC)=O
InChI:   InChI=1/C17H22N2O4/c1-3-22-17(21)14-10-15-13(7-9-23-15)19(14)11-16(20)18-8-5-4-6-12(18)2/h7,9-10,12H,3-6,8,11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.14604  SlogP: 3.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203792  Sterimol/B1: 2.55761  Sterimol/B2: 3.6188  Sterimol/B3: 5.18068
  Sterimol/B4: 10.4108  Sterimol/L: 13.0569 
 
 Surface and Volume Properties
  Accessible surface: 546.208  Positive charged surface: 362.493  Negative charged surface: 183.715  Volume: 305.375
  Hydrophobic surface: 447.185  Hydrophilic surface: 99.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.