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ASINEX-ZINC04552909

 MMsINC code: MMs00351773
Type: Neutral
Formula: C15H21NO3
SMILES:   O1CCN(CC1)CC(OC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C15H21NO3/c1-12-4-3-5-14(10-12)15(17)19-13(2)11-16-6-8-18-9-7-16/h3-5,10,13H,6-9,11H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.75711  SlogP: 1.87252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147087  Sterimol/B1: 3.08874  Sterimol/B2: 3.70279  Sterimol/B3: 5.48891
  Sterimol/B4: 5.87017  Sterimol/L: 13.9781 
 
 Surface and Volume Properties
  Accessible surface: 528.366  Positive charged surface: 380.592  Negative charged surface: 147.774  Volume: 270.75
  Hydrophobic surface: 472.11  Hydrophilic surface: 56.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00351774
ASINEX-ZINC04552909