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CHEMBRIDGE-ZINC02455977

 MMsINC code: MMs00709412
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)C(NC(=O)NC1CCCCC1)C(C)C
InChI:   InChI=1/C12H22N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=10.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.80206  SlogP: 1.7275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627718  Sterimol/B1: 2.5384  Sterimol/B2: 3.62829  Sterimol/B3: 4.08839
  Sterimol/B4: 4.44025  Sterimol/L: 14.9308 
 
 Surface and Volume Properties
  Accessible surface: 480.736  Positive charged surface: 354.987  Negative charged surface: 125.749  Volume: 243
  Hydrophobic surface: 320.914  Hydrophilic surface: 159.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00709413
CHEMBRIDGE-ZINC02455977