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PUBCHEM-ZINC00545241

 MMsINC code: MMs02701478
Type: Ionized
Formula: C12H21N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CCCCC1C)C(C)C
InChI:   InChI=1/C12H22N2O3/c1-8(2)10(11(15)16)13-12(17)14-7-5-4-6-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/p-1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -1.56674  SlogP: 0.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119592  Sterimol/B1: 2.13771  Sterimol/B2: 3.57703  Sterimol/B3: 4.14562
  Sterimol/B4: 6.95564  Sterimol/L: 12.7815 
 
 Surface and Volume Properties
  Accessible surface: 462.413  Positive charged surface: 323.85  Negative charged surface: 138.563  Volume: 244
  Hydrophobic surface: 321.999  Hydrophilic surface: 140.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02701477
PUBCHEM-ZINC00545241