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MDPI-ZINC03844279

 MMsINC code: MMs02177537
Type: Neutral
Formula: C27H46O
SMILES:   O=C1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O/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/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,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)=236.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.664 g/mol  logS: -11.2668  SlogP: 7.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107167  Sterimol/B1: 2.34076  Sterimol/B2: 3.779  Sterimol/B3: 5.52713
  Sterimol/B4: 8.1425  Sterimol/L: 17.0309 
 
 Surface and Volume Properties
  Accessible surface: 657.31  Positive charged surface: 480.429  Negative charged surface: 176.88  Volume: 428
  Hydrophobic surface: 529.114  Hydrophilic surface: 128.196
 
 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.