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KEYORGANICS-ZINC03883834

 MMsINC code: MMs02114209
Type: Neutral
Formula: C20H21NO5
SMILES:   O(CC)c1ccc(cc1OC)C(N1Cc2c(cccc2)C1=O)CC(O)=O
InChI:   InChI=1/C20H21NO5/c1-3-26-17-9-8-13(10-18(17)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24/h4-10,16H,3,11-12H2,1-2H3,(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -3.62105  SlogP: 3.6276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182405  Sterimol/B1: 2.88871  Sterimol/B2: 4.4782  Sterimol/B3: 4.78566
  Sterimol/B4: 7.50695  Sterimol/L: 15.7167 
 
 Surface and Volume Properties
  Accessible surface: 620.069  Positive charged surface: 407.889  Negative charged surface: 212.18  Volume: 334.25
  Hydrophobic surface: 463.721  Hydrophilic surface: 156.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02114210
KEYORGANICS-ZINC03883834