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PUBCHEM-ZINC02020802

 MMsINC code: MMs02856119
Type: Neutral
Formula: C23H27NO4
SMILES:   O(CC=C)c1c(cc(cc1CCC)C(=O)Nc1ccc(cc1)C(O)=O)CCC
InChI:   InChI=1/C23H27NO4/c1-4-7-17-14-19(15-18(8-5-2)21(17)28-13-6-3)22(25)24-20-11-9-16(10-12-20)23(26)27/h6,9-12,14-15H,3-5,7-8,13H2,1-2H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -6.2527  SlogP: 5.10684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042079  Sterimol/B1: 2.21755  Sterimol/B2: 2.44354  Sterimol/B3: 4.37487
  Sterimol/B4: 10.903  Sterimol/L: 20.3479 
 
 Surface and Volume Properties
  Accessible surface: 696.665  Positive charged surface: 431.57  Negative charged surface: 265.094  Volume: 388.5
  Hydrophobic surface: 466.255  Hydrophilic surface: 230.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02856120
PUBCHEM-ZINC02020802