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NIH-ZINC00371890

 MMsINC code: MMs02521301
Type: Ionized
Formula: C12H20NO3-
SMILES:   O=C(NC1CCCCCCC1)CCC(=O)[O-]
InChI:   InChI=1/C12H21NO3/c14-11(8-9-12(15)16)13-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -2.28482  SlogP: 0.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103997  Sterimol/B1: 2.1817  Sterimol/B2: 3.61532  Sterimol/B3: 4.55554
  Sterimol/B4: 4.62671  Sterimol/L: 14.3527 
 
 Surface and Volume Properties
  Accessible surface: 456.29  Positive charged surface: 322.449  Negative charged surface: 133.841  Volume: 230.125
  Hydrophobic surface: 318.777  Hydrophilic surface: 137.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02521300
NIH-ZINC00371890