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NCID-ZINC04492878

 MMsINC code: MMs02388779
Type: Neutral
Formula: C27H44O
SMILES:   OC1C\C(=C/C=C\2/C3CCC(C(CCCC(C)C)C)C3(CCC/2)C)\C(CC1)=C
InChI:   InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.1453  SlogP: 7.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124145  Sterimol/B1: 3.50909  Sterimol/B2: 4.47392  Sterimol/B3: 6.40522
  Sterimol/B4: 6.57607  Sterimol/L: 18.4344 
 
 Surface and Volume Properties
  Accessible surface: 718.991  Positive charged surface: 521.125  Negative charged surface: 197.866  Volume: 436.125
  Hydrophobic surface: 563.006  Hydrophilic surface: 155.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.