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CHEMBRIDGE-ZINC04705117

 MMsINC code: MMs00779098
Type: Neutral
Formula: C15H23NO3
SMILES:   O(CC=C)c1c(cccc1OCC)CNCCCO
InChI:   InChI=1/C15H23NO3/c1-3-11-19-15-13(12-16-9-6-10-17)7-5-8-14(15)18-4-2/h3,5,7-8,16-17H,1,4,6,9-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.04881  SlogP: 2.3885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112849  Sterimol/B1: 2.43246  Sterimol/B2: 5.26443  Sterimol/B3: 5.80632
  Sterimol/B4: 6.00833  Sterimol/L: 16.5647 
 
 Surface and Volume Properties
  Accessible surface: 564.813  Positive charged surface: 410.337  Negative charged surface: 154.476  Volume: 283
  Hydrophobic surface: 412.711  Hydrophilic surface: 152.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00779099
CHEMBRIDGE-ZINC04705117