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CHEMBLOCK-ZINC00052009

 MMsINC code: MMs00489510
Type: Neutral
Formula: C9H15NO3
SMILES:   OC(=O)C1CCN(CC1)C(=O)CC
InChI:   InChI=1/C9H15NO3/c1-2-8(11)10-5-3-7(4-6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=5.59073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.17095  SlogP: 0.7196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966917  Sterimol/B1: 2.57474  Sterimol/B2: 3.29286  Sterimol/B3: 3.92556
  Sterimol/B4: 4.20981  Sterimol/L: 12.5973 
 
 Surface and Volume Properties
  Accessible surface: 382.8  Positive charged surface: 280.766  Negative charged surface: 102.034  Volume: 181.25
  Hydrophobic surface: 240.253  Hydrophilic surface: 142.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00489511
CHEMBLOCK-ZINC00052009