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PUBCHEM-ZINC03631207

 MMsINC code: MMs03027595
Type: Neutral
Formula: C13H19NO
SMILES:   O=C(C(NCC)CCC)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-3-8-12(14-4-2)13(15)11-9-6-5-7-10-11/h5-7,9-10,12,14H,3-4,8H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.82814  SlogP: 2.6475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131758  Sterimol/B1: 2.04531  Sterimol/B2: 3.11716  Sterimol/B3: 3.82393
  Sterimol/B4: 8.4943  Sterimol/L: 12.5668 
 
 Surface and Volume Properties
  Accessible surface: 463.618  Positive charged surface: 303.441  Negative charged surface: 160.177  Volume: 228.75
  Hydrophobic surface: 381.549  Hydrophilic surface: 82.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03027596
PUBCHEM-ZINC03631207