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PUBCHEM-ZINC05764558

 MMsINC code: MMs03378087
Type: Neutral
Formula: C25H34O3
SMILES:   O(C(=O)C1CCCCC1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C25H34O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h8,10,15-16,20-23,26H,2-7,9,11-14H2,1H3/t20-,21-,22-,23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.544 g/mol  logS: -6.68362  SlogP: 5.74037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601856  Sterimol/B1: 2.82769  Sterimol/B2: 4.29022  Sterimol/B3: 4.92054
  Sterimol/B4: 5.00244  Sterimol/L: 19.8648 
 
 Surface and Volume Properties
  Accessible surface: 644.602  Positive charged surface: 475.207  Negative charged surface: 169.396  Volume: 392.125
  Hydrophobic surface: 558.587  Hydrophilic surface: 86.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.