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MAYBRIDGE-ZINC00153321

 MMsINC code: MMs02142363
Type: Neutral
Formula: C10H16N2O4
SMILES:   O=C1NCCCCC1NC(=O)CCC(O)=O
InChI:   InChI=1/C10H16N2O4/c13-8(4-5-9(14)15)12-7-3-1-2-6-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -0.44951  SlogP: -0.3639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646542  Sterimol/B1: 2.51545  Sterimol/B2: 2.59304  Sterimol/B3: 4.3223
  Sterimol/B4: 4.85176  Sterimol/L: 14.9432 
 
 Surface and Volume Properties
  Accessible surface: 438.008  Positive charged surface: 311.589  Negative charged surface: 126.42  Volume: 210.125
  Hydrophobic surface: 238.393  Hydrophilic surface: 199.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02142364
MAYBRIDGE-ZINC00153321