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PUBCHEM-ZINC02545939

 MMsINC code: MMs02898625
Type: Ionized
Formula: C23H28NO6-
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)CC(=O)[O-]
InChI:   InChI=1/C23H29NO6/c1-23(2,3)30-22(28)24-19(20(25)14-21(26)27)13-16-9-11-18(12-10-16)29-15-17-7-5-4-6-8-17/h4-12,19-20,25H,13-15H2,1-3H3,(H,24,28)(H,26,27)/p-1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.478 g/mol  logS: -4.40488  SlogP: 2.46867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609694  Sterimol/B1: 3.49986  Sterimol/B2: 3.68424  Sterimol/B3: 3.90791
  Sterimol/B4: 8.10753  Sterimol/L: 20.3632 
 
 Surface and Volume Properties
  Accessible surface: 716.083  Positive charged surface: 436.283  Negative charged surface: 279.8  Volume: 408.375
  Hydrophobic surface: 522.048  Hydrophilic surface: 194.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02898624
PUBCHEM-ZINC02545939