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ACROSORGANICS-ZINC04787747

 MMsINC code: MMs00018586
Type: Neutral
Formula: C29H52O
SMILES:   OC1CC2CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.734 g/mol  logS: -12.4031  SlogP: 8.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115767  Sterimol/B1: 2.28133  Sterimol/B2: 4.49831  Sterimol/B3: 6.12663
  Sterimol/B4: 7.14065  Sterimol/L: 17.2083 
 
 Surface and Volume Properties
  Accessible surface: 702.306  Positive charged surface: 525.118  Negative charged surface: 177.188  Volume: 465.625
  Hydrophobic surface: 548.748  Hydrophilic surface: 153.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.