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AURORAFEINCHEMIE-ZINC04073553

 MMsINC code: MMs00466442
Type: Neutral
Formula: C26H34O
SMILES:   O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C/c1ccccc1
InChI:   InChI=1/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/b19-16-/t20-,21-,22-,23-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.557 g/mol  logS: -8.59971  SlogP: 6.6818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0981894  Sterimol/B1: 2.74189  Sterimol/B2: 3.27186  Sterimol/B3: 5.02543
  Sterimol/B4: 5.27131  Sterimol/L: 17.8587 
 
 Surface and Volume Properties
  Accessible surface: 595.86  Positive charged surface: 415.446  Negative charged surface: 180.414  Volume: 382.875
  Hydrophobic surface: 552.6  Hydrophilic surface: 43.26
 
 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.