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CHEMDIV-ZINC02683869

MMsINC code: MMs00883880

Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)C(NC(=O)C(C)(C)C)C)C
InChI:   InChI=1/C9H17NO3/c1-6(7(11)13-5)10-8(12)9(2,3)4/h6H,1-5H3,(H,10,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.11116  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108655  Sterimol/B1: 2.15734  Sterimol/B2: 3.2341  Sterimol/B3: 3.67161
  Sterimol/B4: 5.67388  Sterimol/L: 13.191 
 
 Surface and Volume Properties
  Accessible surface: 411.887  Positive charged surface: 297.143  Negative charged surface: 114.744  Volume: 195
  Hydrophobic surface: 282.164  Hydrophilic surface: 129.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.