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PUBCHEM-ZINC01810980

 MMsINC code: MMs02821413
Type: Neutral
Formula: C25H29NO5
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(O)CN1CCC(CC1)C)cc2
InChI:   InChI=1/C25H29NO5/c1-17-8-10-26(11-9-17)14-19(27)15-29-20-6-7-22-23(13-20)30-16-24(25(22)28)31-21-5-3-4-18(2)12-21/h3-7,12-13,16-17,19,27H,8-11,14-15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -5.78955  SlogP: 3.96212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0257587  Sterimol/B1: 2.40095  Sterimol/B2: 2.40717  Sterimol/B3: 5.9365
  Sterimol/B4: 6.86173  Sterimol/L: 23.9482 
 
 Surface and Volume Properties
  Accessible surface: 751.082  Positive charged surface: 501.279  Negative charged surface: 249.803  Volume: 414
  Hydrophobic surface: 643.02  Hydrophilic surface: 108.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02821414
PUBCHEM-ZINC01810980