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NCID-ZINC04896788

 MMsINC code: MMs02413829
Type: Neutral
Formula: C29H46O
SMILES:   O=C1CCC2(C3C(C4CCC(C(\C=C/C(C(C)C)CC)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8-/t20-,21+,24-,25+,26+,27-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.686 g/mol  logS: -11.6773  SlogP: 8.009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146118  Sterimol/B1: 2.49952  Sterimol/B2: 4.71585  Sterimol/B3: 6.03952
  Sterimol/B4: 6.88889  Sterimol/L: 17.2472 
 
 Surface and Volume Properties
  Accessible surface: 639.096  Positive charged surface: 446.999  Negative charged surface: 192.097  Volume: 452.875
  Hydrophobic surface: 494.846  Hydrophilic surface: 144.25
 
 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.