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AURORAFEINCHEMIE-ZINC04029932

 MMsINC code: MMs00463698
Type: Neutral
Formula: C27H36O
SMILES:   O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C/c1ccc(cc1)C
InChI:   InChI=1/C27H36O/c1-18-7-9-19(10-8-18)16-20-17-24-22-12-11-21-6-4-5-14-26(21,2)23(22)13-15-27(24,3)25(20)28/h7-10,16,21-24H,4-6,11-15,17H2,1-3H3/b20-16+/t21-,22+,23-,24+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.584 g/mol  logS: -9.07363  SlogP: 6.99022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0744101  Sterimol/B1: 2.31896  Sterimol/B2: 3.70456  Sterimol/B3: 3.81514
  Sterimol/B4: 8.45793  Sterimol/L: 17.3762 
 
 Surface and Volume Properties
  Accessible surface: 630.484  Positive charged surface: 422.752  Negative charged surface: 207.732  Volume: 399.25
  Hydrophobic surface: 566.164  Hydrophilic surface: 64.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.