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PUBCHEM-ZINC02030263

 MMsINC code: MMs02858823
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)C(NC(=O)CC)CC(C)C
InChI:   InChI=1/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.5275  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148874  Sterimol/B1: 3.02939  Sterimol/B2: 3.09281  Sterimol/B3: 3.65206
  Sterimol/B4: 6.43776  Sterimol/L: 12.0573 
 
 Surface and Volume Properties
  Accessible surface: 421.087  Positive charged surface: 283.083  Negative charged surface: 138.005  Volume: 190.25
  Hydrophobic surface: 235.246  Hydrophilic surface: 185.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02858824
PUBCHEM-ZINC02030263