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NCID-ZINC01727982

 MMsINC code: MMs02351449
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)c1cc(N(C(=O)C)C)ccc1
InChI:   InChI=1/C10H11NO3/c1-7(12)11(2)9-5-3-4-8(6-9)10(13)14/h3-6H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.45774  SlogP: 1.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178012  Sterimol/B1: 2.11776  Sterimol/B2: 2.86351  Sterimol/B3: 4.10708
  Sterimol/B4: 4.57073  Sterimol/L: 12.6308 
 
 Surface and Volume Properties
  Accessible surface: 381.41  Positive charged surface: 232.766  Negative charged surface: 148.644  Volume: 179.75
  Hydrophobic surface: 254.196  Hydrophilic surface: 127.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02351450
NCID-ZINC01727982