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ENAMINE-ZINC04218166

 MMsINC code: MMs01535059
Type: Neutral
Formula: C16H18N2O4
SMILES:   O=C1N(CC(C)C)C2(N(c3c1cccc3)C(=O)CC2)C(O)=O
InChI:   InChI=1/C16H18N2O4/c1-10(2)9-17-14(20)11-5-3-4-6-12(11)18-13(19)7-8-16(17,18)15(21)22/h3-6,10H,7-9H2,1-2H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -2.68504  SlogP: 1.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164148  Sterimol/B1: 3.14943  Sterimol/B2: 4.47675  Sterimol/B3: 4.82528
  Sterimol/B4: 5.96619  Sterimol/L: 13.2628 
 
 Surface and Volume Properties
  Accessible surface: 485.152  Positive charged surface: 300.683  Negative charged surface: 184.47  Volume: 278.625
  Hydrophobic surface: 330.609  Hydrophilic surface: 154.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01535060
ENAMINE-ZINC04218166