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BACHEM-ZINC01576226

 MMsINC code: MMs00482311
Type: Ionized
Formula: C21H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.41 g/mol  logS: -5.90835  SlogP: 2.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104201  Sterimol/B1: 2.4772  Sterimol/B2: 4.72615  Sterimol/B3: 6.5428
  Sterimol/B4: 7.16758  Sterimol/L: 15.8197 
 
 Surface and Volume Properties
  Accessible surface: 631.275  Positive charged surface: 360.763  Negative charged surface: 260.557  Volume: 347.375
  Hydrophobic surface: 474.248  Hydrophilic surface: 157.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00482310
BACHEM-ZINC01576226