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ACROSORGANICS-ZINC02243688

 MMsINC code: MMs00013301
Type: Ionized
Formula: C21H20NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CC(CC1)C(=O)[O-]
InChI:   InChI=1/C21H21NO4/c23-20(24)13-9-10-14(11-13)22-21(25)26-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19H,9-12H2,(H,22,25)(H,23,24)/p-1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -4.85956  SlogP: 2.4437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521839  Sterimol/B1: 3.47168  Sterimol/B2: 3.73618  Sterimol/B3: 4.16728
  Sterimol/B4: 7.8584  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 607.129  Positive charged surface: 349.536  Negative charged surface: 247.671  Volume: 333.5
  Hydrophobic surface: 500.314  Hydrophilic surface: 106.815
 
 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:


MMs00013300
ACROSORGANICS-ZINC02243688