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ACROSORGANICS-ZINC01576223

 MMsINC code: MMs00009348
Type: Ionized
Formula: C21H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/p-1/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.41 g/mol  logS: -5.5949  SlogP: 2.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075182  Sterimol/B1: 2.27029  Sterimol/B2: 5.54648  Sterimol/B3: 5.79485
  Sterimol/B4: 6.91909  Sterimol/L: 17.0458 
 
 Surface and Volume Properties
  Accessible surface: 621.798  Positive charged surface: 349.067  Negative charged surface: 263.206  Volume: 347.125
  Hydrophobic surface: 469.3  Hydrophilic surface: 152.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00009347
ACROSORGANICS-ZINC01576223