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MDPI-ZINC03844022

 MMsINC code: MMs02177279
Type: Neutral
Formula: C23H34O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC\C(=C/C)\C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O2/c1-5-16-7-9-20-19-8-6-17-14-18(25-15(2)24)10-12-23(17,4)21(19)11-13-22(16,20)3/h5-6,18-21H,7-14H2,1-4H3/b16-5+/t18-,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)=133.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.523 g/mol  logS: -6.82801  SlogP: 5.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126001  Sterimol/B1: 3.22873  Sterimol/B2: 3.34405  Sterimol/B3: 4.70828
  Sterimol/B4: 5.86434  Sterimol/L: 16.8415 
 
 Surface and Volume Properties
  Accessible surface: 575.753  Positive charged surface: 410.941  Negative charged surface: 164.812  Volume: 360.875
  Hydrophobic surface: 492.32  Hydrophilic surface: 83.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.