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PUBCHEM-ZINC03108552

 MMsINC code: MMs02995257
Type: Neutral
Formula: C14H21NO2
SMILES:   O(CCC)c1ccc(cc1)C(=O)CCN(C)C
InChI:   InChI=1/C14H21NO2/c1-4-11-17-13-7-5-12(6-8-13)14(16)9-10-15(2)3/h5-8H,4,9-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.04896  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022318  Sterimol/B1: 2.54026  Sterimol/B2: 2.82981  Sterimol/B3: 3.31861
  Sterimol/B4: 6.38398  Sterimol/L: 17.4552 
 
 Surface and Volume Properties
  Accessible surface: 519.108  Positive charged surface: 392.45  Negative charged surface: 126.658  Volume: 253.875
  Hydrophobic surface: 454.543  Hydrophilic surface: 64.565
 
 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


MMs02995258
PUBCHEM-ZINC03108552