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NCID-ZINC04887425

 MMsINC code: MMs02412777
Type: Neutral
Formula: C30H48O3
SMILES:   O=C1CCC2(C(CC(=O)C3C2C(=O)CC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)C
)C
InChI:   InChI=1/C30H48O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)26-21(31)16-23-27(4,5)24(33)13-14-28(23,6)25(26)22(32)17-30(20,29)8/h18-20,23,25-26H,9-17H2,1-8H3/t19-,20-,23+,25+,26-,28+,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -8.3443  SlogP: 7.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638946  Sterimol/B1: 1.97571  Sterimol/B2: 4.2095  Sterimol/B3: 5.10404
  Sterimol/B4: 5.87232  Sterimol/L: 21.0931 
 
 Surface and Volume Properties
  Accessible surface: 709.699  Positive charged surface: 476.253  Negative charged surface: 233.445  Volume: 482.625
  Hydrophobic surface: 507.343  Hydrophilic surface: 202.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.