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PUBCHEM-ZINC00545081

 MMsINC code: MMs02701457
Type: Neutral
Formula: C13H24N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCCC1CC)C(C)C
InChI:   InChI=1/C13H24N2O3/c1-4-10-7-5-6-8-15(10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.346 g/mol  logS: -1.50806  SlogP: 2.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13674  Sterimol/B1: 2.47371  Sterimol/B2: 3.34589  Sterimol/B3: 4.02892
  Sterimol/B4: 7.50208  Sterimol/L: 12.1043 
 
 Surface and Volume Properties
  Accessible surface: 483.01  Positive charged surface: 357.793  Negative charged surface: 125.218  Volume: 260.25
  Hydrophobic surface: 334.486  Hydrophilic surface: 148.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02701458
PUBCHEM-ZINC00545081