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NCID-ZINC01723435

MMsINC code: MMs02347705

Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)c1ccc(N(C(=O)C)C)cc1
InChI:   InChI=1/C10H11NO3/c1-7(12)11(2)9-5-3-8(4-6-9)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)=53.3556 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: 0.0772683  Sterimol/B1: 2.42167  Sterimol/B2: 3.18991  Sterimol/B3: 3.95042
  Sterimol/B4: 4.16026  Sterimol/L: 12.8434 
 
 Surface and Volume Properties
  Accessible surface: 391.105  Positive charged surface: 241.267  Negative charged surface: 149.839  Volume: 184.375
  Hydrophobic surface: 261.128  Hydrophilic surface: 129.977
 
 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


MMs02347706
NCID-ZINC01723435