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NCID-ZINC04723141

 MMsINC code: MMs02398130
Type: Neutral
Formula: C24H34O5
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C(OC(=O)C)C
InChI:   InChI=1/C24H34O5/c1-14(29-15(2)25)21(27)24(28)12-9-20-18-6-5-16-13-17(26)7-10-22(16,3)19(18)8-11-23(20,24)4/h13-14,18-20,28H,5-12H2,1-4H3/t14-,18+,19-,20-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -5.53816  SlogP: 3.7701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13664  Sterimol/B1: 2.88229  Sterimol/B2: 3.98766  Sterimol/B3: 5.49334
  Sterimol/B4: 6.20235  Sterimol/L: 17.771 
 
 Surface and Volume Properties
  Accessible surface: 622.843  Positive charged surface: 399.365  Negative charged surface: 223.477  Volume: 392.375
  Hydrophobic surface: 449.036  Hydrophilic surface: 173.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.