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NCID-ZINC05004735

 MMsINC code: MMs02426965
Type: Neutral
Formula: C19H27NO3
SMILES:   O=C1/C(=N\O)/CC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H27NO3/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20-23)17(19)22/h11,13-15,23H,3-10H2,1-2H3/b20-16+/t11-,13-,14+,15-,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=147.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -4.3856  SlogP: 3.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157246  Sterimol/B1: 2.23531  Sterimol/B2: 3.93474  Sterimol/B3: 5.17022
  Sterimol/B4: 5.18334  Sterimol/L: 14.6835 
 
 Surface and Volume Properties
  Accessible surface: 509.386  Positive charged surface: 327.409  Negative charged surface: 181.977  Volume: 307.625
  Hydrophobic surface: 312.869  Hydrophilic surface: 196.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.