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CHEMBRIDGE-ZINC02845585

 MMsINC code: MMs00725685
Type: Neutral
Formula: C15H21NO3
SMILES:   O1CCN(CC1)CCCOc1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H21NO3/c1-13(17)14-4-2-5-15(12-14)19-9-3-6-16-7-10-18-11-8-16/h2,4-5,12H,3,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.13867  SlogP: 1.9903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234187  Sterimol/B1: 2.9764  Sterimol/B2: 3.31486  Sterimol/B3: 3.43943
  Sterimol/B4: 5.06833  Sterimol/L: 17.9634 
 
 Surface and Volume Properties
  Accessible surface: 530.908  Positive charged surface: 391.517  Negative charged surface: 139.391  Volume: 265.375
  Hydrophobic surface: 468.875  Hydrophilic surface: 62.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00725686
CHEMBRIDGE-ZINC02845585