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PUBCHEM-ZINC05328541

 MMsINC code: MMs03240669
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)C(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C10H11NO3/c1-11(2)8-5-3-7(4-6-8)9(12)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)=78.9998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.61304  SlogP: 1.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146403  Sterimol/B1: 2.52181  Sterimol/B2: 2.57146  Sterimol/B3: 3.12618
  Sterimol/B4: 4.65075  Sterimol/L: 13.0393 
 
 Surface and Volume Properties
  Accessible surface: 389.178  Positive charged surface: 258.235  Negative charged surface: 130.943  Volume: 183.125
  Hydrophobic surface: 254.928  Hydrophilic surface: 134.25
 
 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


MMs03240670
PUBCHEM-ZINC05328541