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PUBCHEM-ZINC02057719

 MMsINC code: MMs02867295
Type: Neutral
Formula: C14H21NO
SMILES:   O=C(NCC(C)C)C(CC)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-4-13(12-8-6-5-7-9-12)14(16)15-10-11(2)3/h5-9,11,13H,4,10H2,1-3H3,(H,15,16)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -3.04022  SlogP: 2.9524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906356  Sterimol/B1: 2.29912  Sterimol/B2: 3.6348  Sterimol/B3: 3.79996
  Sterimol/B4: 6.33527  Sterimol/L: 14.5473 
 
 Surface and Volume Properties
  Accessible surface: 482.262  Positive charged surface: 322.388  Negative charged surface: 159.874  Volume: 243.125
  Hydrophobic surface: 387.015  Hydrophilic surface: 95.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.