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IBS-ZINC01691633

 MMsINC code: MMs01771813
Type: Neutral
Formula: C24H34O4
SMILES:   O(C(=O)CC)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C24H34O4/c1-5-21(27)28-24(15(2)25)13-10-20-18-7-6-16-14-17(26)8-11-22(16,3)19(18)9-12-23(20,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.62262  SlogP: 4.7993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114484  Sterimol/B1: 3.43159  Sterimol/B2: 4.36767  Sterimol/B3: 4.43615
  Sterimol/B4: 5.20647  Sterimol/L: 18.2191 
 
 Surface and Volume Properties
  Accessible surface: 603.86  Positive charged surface: 397.663  Negative charged surface: 206.196  Volume: 386.125
  Hydrophobic surface: 471.621  Hydrophilic surface: 132.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.