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PUBCHEM-ZINC00870914

 MMsINC code: MMs02740103
Type: Neutral
Formula: C25H29NO6
SMILES:   O(C)c1cc(ccc1)C1C(C(OC)=O)C(O)(CC(Nc2ccc(cc2)C)=C1C(OC)=O)C
InChI:   InChI=1/C25H29NO6/c1-15-9-11-17(12-10-15)26-19-14-25(2,29)22(24(28)32-5)20(21(19)23(27)31-4)16-7-6-8-18(13-16)30-3/h6-13,20,22,26,29H,14H2,1-5H3/t20-,22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.508 g/mol  logS: -4.71878  SlogP: 3.57032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918292  Sterimol/B1: 2.31898  Sterimol/B2: 5.27295  Sterimol/B3: 5.46952
  Sterimol/B4: 6.40218  Sterimol/L: 18.3137 
 
 Surface and Volume Properties
  Accessible surface: 693.556  Positive charged surface: 511.073  Negative charged surface: 182.483  Volume: 422.25
  Hydrophobic surface: 583.508  Hydrophilic surface: 110.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.