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MDPI-ZINC04267037

 MMsINC code: MMs02185940
Type: Neutral
Formula: C13H23NO
SMILES:   O\N=C(\CC)/C1C2CCC(C1)(C)C2(C)C
InChI:   InChI=1/C13H23NO/c1-5-11(14-15)9-8-13(4)7-6-10(9)12(13,2)3/h9-10,15H,5-8H2,1-4H3/b14-11+/t9-,10-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.333 g/mol  logS: -3.7596  SlogP: 3.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27855  Sterimol/B1: 2.83945  Sterimol/B2: 3.23343  Sterimol/B3: 4.28458
  Sterimol/B4: 5.43384  Sterimol/L: 10.6546 
 
 Surface and Volume Properties
  Accessible surface: 415.781  Positive charged surface: 298.642  Negative charged surface: 117.139  Volume: 231.5
  Hydrophobic surface: 288.204  Hydrophilic surface: 127.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.