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PUBCHEM-ZINC01853796

 MMsINC code: MMs02827268
Type: Neutral
Formula: C19H31NO2
SMILES:   O(C(=O)C(CCCC)c1ccccc1)CCCN(CC)CC
InChI:   InChI=1/C19H31NO2/c1-4-7-14-18(17-12-9-8-10-13-17)19(21)22-16-11-15-20(5-2)6-3/h8-10,12-13,18H,4-7,11,14-16H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.32959  SlogP: 4.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464981  Sterimol/B1: 3.12386  Sterimol/B2: 3.189  Sterimol/B3: 4.4262
  Sterimol/B4: 7.39715  Sterimol/L: 18.456 
 
 Surface and Volume Properties
  Accessible surface: 655.301  Positive charged surface: 483.945  Negative charged surface: 171.356  Volume: 341.625
  Hydrophobic surface: 560.012  Hydrophilic surface: 95.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02827269
PUBCHEM-ZINC01853796