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NCID-ZINC05566861

 MMsINC code: MMs02475718
Type: Neutral
Formula: C10H18N2O5
SMILES:   O1C(CO)C(O)C(O)C1N1CCCCNC1=O
InChI:   InChI=1/C10H18N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h6-9,13-15H,1-5H2,(H,11,16)/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.263 g/mol  logS: 0.38469  SlogP: -1.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129669  Sterimol/B1: 3.01931  Sterimol/B2: 3.60018  Sterimol/B3: 3.79234
  Sterimol/B4: 5.69314  Sterimol/L: 11.2743 
 
 Surface and Volume Properties
  Accessible surface: 424.849  Positive charged surface: 325.796  Negative charged surface: 99.0533  Volume: 216.625
  Hydrophobic surface: 227.595  Hydrophilic surface: 197.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.