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NCID-ZINC04897374

 MMsINC code: MMs02414402
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)=26.7991 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: 0.231809  Sterimol/B1: 2.48378  Sterimol/B2: 3.91627  Sterimol/B3: 4.12769
  Sterimol/B4: 5.23758  Sterimol/L: 10.1983 
 
 Surface and Volume Properties
  Accessible surface: 378.756  Positive charged surface: 246.468  Negative charged surface: 132.288  Volume: 179.25
  Hydrophobic surface: 179.531  Hydrophilic surface: 199.225
 
 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


MMs02414403
NCID-ZINC04897374