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AURORAFEINCHEMIE-ZINC04273513

 MMsINC code: MMs00469203
Type: Neutral
Formula: C27H44O
SMILES:   O=C1C2C3(CC1)CCC1C4CCC(C(CCCC(C)C)C)C4(CCC1C23C)C
InChI:   InChI=1/C27H44O/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-15-27-16-13-23(28)24(27)26(27,5)22(19)12-14-25(20,21)4/h17-22,24H,6-16H2,1-5H3/t18-,19+,20-,21-,22-,24+,25-,26+,27+/m1/s1

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Potential Energy
Epot(MMFF94)=153.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.8513  SlogP: 7.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102081  Sterimol/B1: 4.34525  Sterimol/B2: 4.67739  Sterimol/B3: 4.97652
  Sterimol/B4: 5.2479  Sterimol/L: 18.5781 
 
 Surface and Volume Properties
  Accessible surface: 663.149  Positive charged surface: 482.897  Negative charged surface: 180.253  Volume: 425.625
  Hydrophobic surface: 546.768  Hydrophilic surface: 116.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.