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NCID-ZINC04692043

 MMsINC code: MMs02393674
Type: Neutral
Formula: C23H32NO5+
SMILES:   O1C2C3[N+](C(CC(OC(=O)C(COC(=O)C(C)(C)C)c4ccccc4)C3)C12)(C)C
InChI:   InChI=1/C23H32NO5/c1-23(2,3)22(26)27-13-16(14-9-7-6-8-10-14)21(25)28-15-11-17-19-20(29-19)18(12-15)24(17,4)5/h6-10,15-20H,11-13H2,1-5H3/q+1/t15-,16-,17+,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.511 g/mol  logS: -3.48369  SlogP: 2.6597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677556  Sterimol/B1: 2.85229  Sterimol/B2: 3.10419  Sterimol/B3: 4.67081
  Sterimol/B4: 8.18169  Sterimol/L: 18.369 
 
 Surface and Volume Properties
  Accessible surface: 679.152  Positive charged surface: 489.402  Negative charged surface: 189.75  Volume: 397.125
  Hydrophobic surface: 539.669  Hydrophilic surface: 139.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.