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ACROSORGANICS-ZINC03860325

 MMsINC code: MMs00015356
Type: Neutral
Formula: C27H44O
SMILES:   OC1CC2=CC=C3C4CCC(C(CCCC(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/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -9.62751  SlogP: 7.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656369  Sterimol/B1: 2.2377  Sterimol/B2: 4.1262  Sterimol/B3: 4.38111
  Sterimol/B4: 5.9806  Sterimol/L: 20.9836 
 
 Surface and Volume Properties
  Accessible surface: 670.328  Positive charged surface: 500.314  Negative charged surface: 170.014  Volume: 425.75
  Hydrophobic surface: 539.298  Hydrophilic surface: 131.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.