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PUBCHEM-ZINC06491929

 MMsINC code: MMs03765571
Type: Neutral
Formula: C30H48O2
SMILES:   O=C1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CC(O)C=C(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H48O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h17,20-22,25,31H,9-16,18H2,1-8H3/t20-,21+,22-,25+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -8.27768  SlogP: 7.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659862  Sterimol/B1: 3.08328  Sterimol/B2: 4.10777  Sterimol/B3: 4.2224
  Sterimol/B4: 6.33237  Sterimol/L: 20.6348 
 
 Surface and Volume Properties
  Accessible surface: 699.988  Positive charged surface: 478.741  Negative charged surface: 221.247  Volume: 476.125
  Hydrophobic surface: 534.008  Hydrophilic surface: 165.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.