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ACDBLOCKS-ZINC04235159

 MMsINC code: MMs00002447
Type: Neutral
Formula: C15H19NO4
SMILES:   O=C1N(CCOC)C(C(C1)C(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C15H19NO4/c1-10-4-3-5-11(8-10)14-12(15(18)19)9-13(17)16(14)6-7-20-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,18,19)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -1.82466  SlogP: 1.71112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402191  Sterimol/B1: 3.10454  Sterimol/B2: 4.95958  Sterimol/B3: 5.726
  Sterimol/B4: 6.62555  Sterimol/L: 11.7973 
 
 Surface and Volume Properties
  Accessible surface: 509.152  Positive charged surface: 360.443  Negative charged surface: 148.709  Volume: 266.75
  Hydrophobic surface: 387.179  Hydrophilic surface: 121.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00002448
ACDBLOCKS-ZINC04235159