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PUBCHEM-ZINC04202491

 MMsINC code: MMs03098840
Type: Neutral
Formula: C14H21NO2
SMILES:   OC(=O)C(N)c1ccc(cc1)CCCCCC
InChI:   InChI=1/C14H21NO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(15)14(16)17/h7-10,13H,2-6,15H2,1H3,(H,16,17)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -4.09566  SlogP: 2.98927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051934  Sterimol/B1: 2.73918  Sterimol/B2: 3.18368  Sterimol/B3: 4.04346
  Sterimol/B4: 4.32492  Sterimol/L: 17.0117 
 
 Surface and Volume Properties
  Accessible surface: 510.138  Positive charged surface: 351.113  Negative charged surface: 159.025  Volume: 251.375
  Hydrophobic surface: 345.497  Hydrophilic surface: 164.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03098841
PUBCHEM-ZINC04202491