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NCID-ZINC05104385

 MMsINC code: MMs02440724
Type: Neutral
Formula: C25H42O
SMILES:   O=C1CC2(C(C1)CCC1C3CCC(C(CCC(C)C)C)C3(CCC12)C)C
InChI:   InChI=1/C25H42O/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(26)15-25(18,5)23(20)12-13-24(21,22)4/h16-18,20-23H,6-15H2,1-5H3/t17-,18-,20+,21-,22-,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.61 g/mol  logS: -10.2364  SlogP: 6.8966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127538  Sterimol/B1: 3.0774  Sterimol/B2: 4.18032  Sterimol/B3: 4.98903
  Sterimol/B4: 7.38539  Sterimol/L: 15.8235 
 
 Surface and Volume Properties
  Accessible surface: 601.23  Positive charged surface: 435.737  Negative charged surface: 165.493  Volume: 391.375
  Hydrophobic surface: 471.974  Hydrophilic surface: 129.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.