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IBS-ZINC04028975

 MMsINC code: MMs01875713
Type: Neutral
Formula: C25H37NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(OCC1C2N(CC(C2)C2CCCCC2)CCC1)=O
InChI:   InChI=1/C25H37NO5/c1-28-22-13-19(14-23(29-2)24(22)30-3)25(27)31-16-18-10-7-11-26-15-20(12-21(18)26)17-8-5-4-6-9-17/h13-14,17-18,20-21H,4-12,15-16H2,1-3H3/t18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.573 g/mol  logS: -5.67256  SlogP: 4.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825967  Sterimol/B1: 2.17472  Sterimol/B2: 2.57058  Sterimol/B3: 6.36649
  Sterimol/B4: 8.655  Sterimol/L: 20.9866 
 
 Surface and Volume Properties
  Accessible surface: 757.696  Positive charged surface: 638.002  Negative charged surface: 119.694  Volume: 433.375
  Hydrophobic surface: 701.599  Hydrophilic surface: 56.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01875714
IBS-ZINC04028975