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ASINEX-ZINC00142885

 MMsINC code: MMs00081906
Type: Neutral
Formula: C15H19NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCc1ccccc1
InChI:   InChI=1/C15H19NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)(H,18,19)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.62263  SlogP: 2.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839945  Sterimol/B1: 3.26669  Sterimol/B2: 3.69002  Sterimol/B3: 4.39356
  Sterimol/B4: 5.03015  Sterimol/L: 14.1484 
 
 Surface and Volume Properties
  Accessible surface: 491.057  Positive charged surface: 319.751  Negative charged surface: 171.306  Volume: 255.375
  Hydrophobic surface: 385.208  Hydrophilic surface: 105.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00081907
ASINEX-ZINC00142885