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PUBCHEM-ZINC06525104

 MMsINC code: MMs03783117
Type: Neutral
Formula: C9H12N2O3
SMILES:   Oc1cc(ccc1O)CC(N)C(=O)N
InChI:   InChI=1/C9H12N2O3/c10-6(9(11)14)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,12-13H,3,10H2,(H2,11,14)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -0.66593  SlogP: -0.54713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662387  Sterimol/B1: 2.57956  Sterimol/B2: 2.93166  Sterimol/B3: 3.22937
  Sterimol/B4: 5.11623  Sterimol/L: 12.532 
 
 Surface and Volume Properties
  Accessible surface: 393.985  Positive charged surface: 258.021  Negative charged surface: 135.963  Volume: 179.625
  Hydrophobic surface: 148.251  Hydrophilic surface: 245.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03783118
PUBCHEM-ZINC06525104