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ACROSORGANICS-ZINC02243687

 MMsINC code: MMs00013298
Type: Neutral
Formula: C21H21NO4
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)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -4.59911  SlogP: 3.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427031  Sterimol/B1: 3.3292  Sterimol/B2: 3.51936  Sterimol/B3: 4.09423
  Sterimol/B4: 7.69183  Sterimol/L: 18.7812 
 
 Surface and Volume Properties
  Accessible surface: 625.152  Positive charged surface: 382.696  Negative charged surface: 232.442  Volume: 337.5
  Hydrophobic surface: 483.314  Hydrophilic surface: 141.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00013299
ACROSORGANICS-ZINC02243687