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PUBCHEM-ZINC03631547

 MMsINC code: MMs03027724
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CCN(CCC)CCC)c1ccccc1OC
InChI:   InChI=1/C15H25NO2/c1-4-10-16(11-5-2)12-13-18-15-9-7-6-8-14(15)17-3/h6-9H,4-5,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.44149  SlogP: 3.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07663  Sterimol/B1: 2.18694  Sterimol/B2: 2.36683  Sterimol/B3: 4.79247
  Sterimol/B4: 7.88784  Sterimol/L: 14.0227 
 
 Surface and Volume Properties
  Accessible surface: 548.618  Positive charged surface: 418.556  Negative charged surface: 130.062  Volume: 278.75
  Hydrophobic surface: 490.109  Hydrophilic surface: 58.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03027725
PUBCHEM-ZINC03631547