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PUBCHEM-ZINC03646611

 MMsINC code: MMs03033061
Type: Ionized
Formula: C24H28NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C24H29NO5/c1-24(2,3)30-23(29)25-20(15-18-12-8-5-9-13-18)21(26)16-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,25,29)(H,27,28)/p-1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -4.70634  SlogP: 2.69034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0817492  Sterimol/B1: 3.41615  Sterimol/B2: 4.38925  Sterimol/B3: 4.71949
  Sterimol/B4: 6.82017  Sterimol/L: 17.7983 
 
 Surface and Volume Properties
  Accessible surface: 706.943  Positive charged surface: 420.006  Negative charged surface: 286.937  Volume: 413.375
  Hydrophobic surface: 541.93  Hydrophilic surface: 165.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03033060
PUBCHEM-ZINC03646611