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VITASM-ZINC04704317

 MMsINC code: MMs03958875
Type: Neutral
Formula: C11H18N2O4
SMILES:   OC(=O)CC(CC(=O)N1CCN(CC1)C=O)C
InChI:   InChI=1/C11H18N2O4/c1-9(7-11(16)17)6-10(15)13-4-2-12(8-14)3-5-13/h8-9H,2-7H2,1H3,(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -0.24549  SlogP: -0.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598997  Sterimol/B1: 2.50075  Sterimol/B2: 2.55096  Sterimol/B3: 4.14404
  Sterimol/B4: 5.09902  Sterimol/L: 15.3346 
 
 Surface and Volume Properties
  Accessible surface: 460.546  Positive charged surface: 344.129  Negative charged surface: 116.417  Volume: 229.125
  Hydrophobic surface: 266.483  Hydrophilic surface: 194.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03958876
VITASM-ZINC04704317