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PUBCHEM-ZINC03593056

 MMsINC code: MMs03018153
Type: Ionized
Formula: C9H18NO4+
SMILES:   OC1C(O)C2[NH+](CC1O)CCCC2O
InChI:   InChI=1/C9H17NO4/c11-5-2-1-3-10-4-6(12)8(13)9(14)7(5)10/h5-9,11-14H,1-4H2/p+1/t5-,6+,7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: 0.6449  SlogP: -3.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177071  Sterimol/B1: 3.02155  Sterimol/B2: 3.03041  Sterimol/B3: 3.76397
  Sterimol/B4: 5.29165  Sterimol/L: 10.8873 
 
 Surface and Volume Properties
  Accessible surface: 380.092  Positive charged surface: 311.512  Negative charged surface: 68.5803  Volume: 191.5
  Hydrophobic surface: 204.296  Hydrophilic surface: 175.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03018152
PUBCHEM-ZINC03593056