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NCID-ZINC04897372

 MMsINC code: MMs02414398
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1NC(C(O)=O)C(C1)CC(C)C
InChI:   InChI=1/C9H15NO3/c1-5(2)3-6-4-7(11)10-8(6)9(12)13/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -1.73891  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26821  Sterimol/B1: 2.448  Sterimol/B2: 4.62943  Sterimol/B3: 4.73785
  Sterimol/B4: 4.78894  Sterimol/L: 10.013 
 
 Surface and Volume Properties
  Accessible surface: 380.206  Positive charged surface: 249.425  Negative charged surface: 130.781  Volume: 178.5
  Hydrophobic surface: 179.56  Hydrophilic surface: 200.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02414399
NCID-ZINC04897372