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NCID-ZINC04683316

 MMsINC code: MMs02392952
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1CCC2C=3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC=3)C
InChI:   InChI=1/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h6,16-17,19-21H,5,7-13H2,1-4H3/t16-,17-,19-,20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -4.53942  SlogP: 4.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674119  Sterimol/B1: 3.23166  Sterimol/B2: 3.63262  Sterimol/B3: 3.82403
  Sterimol/B4: 4.96431  Sterimol/L: 19.8242 
 
 Surface and Volume Properties
  Accessible surface: 626.456  Positive charged surface: 437.212  Negative charged surface: 189.244  Volume: 374.75
  Hydrophobic surface: 515.521  Hydrophilic surface: 110.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.