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CHEMDIV-ZINC00080453

 MMsINC code: MMs00831181
Type: Neutral
Formula: C9H11NO3
SMILES:   Oc1cc(NC(OCC)=O)ccc1
InChI:   InChI=1/C9H11NO3/c1-2-13-9(12)10-7-4-3-5-8(11)6-7/h3-6,11H,2H2,1H3,(H,10,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -1.62905  SlogP: 1.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249234  Sterimol/B1: 2.57388  Sterimol/B2: 3.00644  Sterimol/B3: 4.04342
  Sterimol/B4: 4.25011  Sterimol/L: 13.4186 
 
 Surface and Volume Properties
  Accessible surface: 398.356  Positive charged surface: 261.657  Negative charged surface: 136.699  Volume: 172.25
  Hydrophobic surface: 262.265  Hydrophilic surface: 136.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.