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PUBCHEM-ZINC06281853

 MMsINC code: MMs03657399
Type: Neutral
Formula: C23H29NO4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCCCC1C(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C23H29NO4/c1-15-8-10-18(16(2)13-15)22(24-12-6-5-7-20(24)23(25)26)19-14-17(27-3)9-11-21(19)28-4/h8-11,13-14,20,22H,5-7,12H2,1-4H3,(H,25,26)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.82282  SlogP: 4.44464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384952  Sterimol/B1: 2.38035  Sterimol/B2: 4.08691  Sterimol/B3: 5.35487
  Sterimol/B4: 9.22244  Sterimol/L: 12.5131 
 
 Surface and Volume Properties
  Accessible surface: 631.792  Positive charged surface: 465.913  Negative charged surface: 165.88  Volume: 378.5
  Hydrophobic surface: 555.483  Hydrophilic surface: 76.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.