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NCID-ZINC05600035

 MMsINC code: MMs02478838
Type: Ionized
Formula: C12H23NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C([NH2+]CCC1O)C[O-]
InChI:   InChI=1/C12H22NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-13,15-19H,1-4H2/q-1/p+1/t5-,6+,7-,8+,9+,10+,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.315 g/mol  logS: 1.14517  SlogP: -4.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096306  Sterimol/B1: 2.80958  Sterimol/B2: 3.29994  Sterimol/B3: 3.64346
  Sterimol/B4: 6.53517  Sterimol/L: 12.6568 
 
 Surface and Volume Properties
  Accessible surface: 482.737  Positive charged surface: 344.384  Negative charged surface: 138.353  Volume: 267.25
  Hydrophobic surface: 256.063  Hydrophilic surface: 226.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 1
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02478837
NCID-ZINC05600035