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CHEMBRIDGE-ZINC02822773

MMsINC code: MMs00719469

Type: Neutral
Formula: C15H23NO
SMILES:   O(CCNC(CC)C)c1ccccc1CC=C
InChI:   InChI=1/C15H23NO/c1-4-8-14-9-6-7-10-15(14)17-12-11-16-13(3)5-2/h4,6-7,9-10,13,16H,1,5,8,11-12H2,2-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -3.21655  SlogP: 3.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960779  Sterimol/B1: 2.35258  Sterimol/B2: 4.01828  Sterimol/B3: 4.55855
  Sterimol/B4: 6.57078  Sterimol/L: 13.7375 
 
 Surface and Volume Properties
  Accessible surface: 518.883  Positive charged surface: 361.473  Negative charged surface: 157.41  Volume: 265.75
  Hydrophobic surface: 428.329  Hydrophilic surface: 90.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00719470
CHEMBRIDGE-ZINC02822773