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PUBCHEM-ZINC06621418

MMsINC code: MMs03824797

Type: Neutral
Formula: C25H29NO5
SMILES:   O(CC)c1cc(ccc1)C(=O)C1C(N(CCCOC)C(=O)C1=O)c1ccc(cc1)CC
InChI:   InChI=1/C25H29NO5/c1-4-17-10-12-18(13-11-17)22-21(24(28)25(29)26(22)14-7-15-30-3)23(27)19-8-6-9-20(16-19)31-5-2/h6,8-13,16,21-22H,4-5,7,14-15H2,1-3H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -5.47208  SlogP: 3.73117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603436  Sterimol/B1: 2.4364  Sterimol/B2: 3.94552  Sterimol/B3: 4.08643
  Sterimol/B4: 10.3579  Sterimol/L: 21.219 
 
 Surface and Volume Properties
  Accessible surface: 744.717  Positive charged surface: 498.958  Negative charged surface: 245.759  Volume: 416.625
  Hydrophobic surface: 583.188  Hydrophilic surface: 161.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.