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ACDBLOCKS-ZINC04235160

 MMsINC code: MMs00002449
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)=41.5134 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: 0.186039  Sterimol/B1: 2.31226  Sterimol/B2: 2.9166  Sterimol/B3: 5.53608
  Sterimol/B4: 6.39642  Sterimol/L: 13.9285 
 
 Surface and Volume Properties
  Accessible surface: 500.505  Positive charged surface: 361.977  Negative charged surface: 138.528  Volume: 267.125
  Hydrophobic surface: 396.083  Hydrophilic surface: 104.422
 
 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


MMs00002450
ACDBLOCKS-ZINC04235160