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NCID-ZINC04769030

 MMsINC code: MMs02401761
Type: Ionized
Formula: C10H21ClNO5+
SMILES:   ClCC[NH+](CC(O)C(O)C(O)C(O)C=O)CC
InChI:   InChI=1/C10H20ClNO5/c1-2-12(4-3-11)5-7(14)9(16)10(17)8(15)6-13/h6-10,14-17H,2-5H2,1H3/p+1/t7-,8+,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.733 g/mol  logS: 0.22108  SlogP: -3.2275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0936143  Sterimol/B1: 2.24133  Sterimol/B2: 2.84368  Sterimol/B3: 3.62411
  Sterimol/B4: 6.07047  Sterimol/L: 15.6703 
 
 Surface and Volume Properties
  Accessible surface: 487.469  Positive charged surface: 312.455  Negative charged surface: 175.014  Volume: 249.5
  Hydrophobic surface: 207.827  Hydrophilic surface: 279.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02401760
NCID-ZINC04769030