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NCID-ZINC05339022

 MMsINC code: MMs02452191
Type: Neutral
Formula: C27H44O
SMILES:   OC1CC2=CCC3C4CCC(C(CCC=C(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21-,22+,23-,24-,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -9.61471  SlogP: 7.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918308  Sterimol/B1: 2.17576  Sterimol/B2: 4.86634  Sterimol/B3: 5.85573
  Sterimol/B4: 6.0283  Sterimol/L: 17.6239 
 
 Surface and Volume Properties
  Accessible surface: 652.997  Positive charged surface: 480.014  Negative charged surface: 172.983  Volume: 423.5
  Hydrophobic surface: 544.831  Hydrophilic surface: 108.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.