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CHEMBRIDGE-ZINC04168210

 MMsINC code: MMs00764273
Type: Neutral
Formula: C15H21NO3
SMILES:   OC(=O)CCCC(=O)Nc1c(cccc1CC)CC
InChI:   InChI=1/C15H21NO3/c1-3-11-7-5-8-12(4-2)15(11)16-13(17)9-6-10-14(18)19/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.8998  SlogP: 3.00474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808391  Sterimol/B1: 2.38281  Sterimol/B2: 2.49595  Sterimol/B3: 4.2285
  Sterimol/B4: 9.16751  Sterimol/L: 15.4569 
 
 Surface and Volume Properties
  Accessible surface: 520.426  Positive charged surface: 342.34  Negative charged surface: 178.086  Volume: 268.25
  Hydrophobic surface: 352.349  Hydrophilic surface: 168.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00764274
CHEMBRIDGE-ZINC04168210