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ASINEX-ZINC00268567

 MMsINC code: MMs00103886
Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCCC1CNCc1ccc(OC)cc1OC
InChI:   InChI=1/C14H21NO3/c1-16-12-6-5-11(14(8-12)17-2)9-15-10-13-4-3-7-18-13/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -1.92116  SlogP: 2.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754204  Sterimol/B1: 2.23101  Sterimol/B2: 3.20903  Sterimol/B3: 4.32118
  Sterimol/B4: 7.45043  Sterimol/L: 16.1341 
 
 Surface and Volume Properties
  Accessible surface: 527.964  Positive charged surface: 435.92  Negative charged surface: 92.0433  Volume: 256.125
  Hydrophobic surface: 485.221  Hydrophilic surface: 42.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00103887
ASINEX-ZINC00268567