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MAYBRIDGE-ZINC02144211

 MMsINC code: MMs02158384
Type: Ionized
Formula: C10H19N2O3-
SMILES:   O=C([O-])CCNC(=O)NCCCCCC
InChI:   InChI=1/C10H20N2O3/c1-2-3-4-5-7-11-10(15)12-8-6-9(13)14/h2-8H2,1H3,(H,13,14)(H2,11,12,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.81718  SlogP: 0.0059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178914  Sterimol/B1: 2.37372  Sterimol/B2: 2.38623  Sterimol/B3: 2.4601
  Sterimol/B4: 4.36511  Sterimol/L: 18.6127 
 
 Surface and Volume Properties
  Accessible surface: 491.932  Positive charged surface: 350.133  Negative charged surface: 141.8  Volume: 221
  Hydrophobic surface: 299.7  Hydrophilic surface: 192.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02158383
MAYBRIDGE-ZINC02144211