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NCID-ZINC04808205

 MMsINC code: MMs02409185
Type: Neutral
Formula: C21H30O2
SMILES:   O=C1CC2CCC3C(CCC45C3(C4)CCC5C(=O)C)C2(CC1)C
InChI:   InChI=1/C21H30O2/c1-13(22)16-6-9-21-12-20(16,21)10-7-17-18(21)4-3-14-11-15(23)5-8-19(14,17)2/h14,16-18H,3-12H2,1-2H3/t14-,16-,17+,18-,19-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=123.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.9961  SlogP: 4.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119824  Sterimol/B1: 3.0267  Sterimol/B2: 3.094  Sterimol/B3: 4.76347
  Sterimol/B4: 5.5448  Sterimol/L: 15.4256 
 
 Surface and Volume Properties
  Accessible surface: 519.986  Positive charged surface: 356.413  Negative charged surface: 163.573  Volume: 323.5
  Hydrophobic surface: 423.234  Hydrophilic surface: 96.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.