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PUBCHEM-ZINC05912603

 MMsINC code: MMs03441738
Type: Ionized
Formula: C16H27N2O3-
SMILES:   O=C([O-])C(NC(=O)N(C1CCCCC1)C1CCCCC1)C
InChI:   InChI=1/C16H28N2O3/c1-12(15(19)20)17-16(21)18(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)/p-1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.02412  SlogP: 1.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195485  Sterimol/B1: 2.47048  Sterimol/B2: 3.00599  Sterimol/B3: 4.4093
  Sterimol/B4: 8.80791  Sterimol/L: 13.1618 
 
 Surface and Volume Properties
  Accessible surface: 526.617  Positive charged surface: 387.199  Negative charged surface: 139.418  Volume: 302.5
  Hydrophobic surface: 425.106  Hydrophilic surface: 101.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03441737
PUBCHEM-ZINC05912603