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NCID-ZINC05733630

 MMsINC code: MMs02492193
Type: Ionized
Formula: C16H21O7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(ccc1C(C)C)C
InChI:   InChI=1/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/p-1/t11-,12+,13+,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.337 g/mol  logS: -2.92097  SlogP: -0.94528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089417  Sterimol/B1: 1.96904  Sterimol/B2: 2.86293  Sterimol/B3: 4.20987
  Sterimol/B4: 9.00966  Sterimol/L: 13.1219 
 
 Surface and Volume Properties
  Accessible surface: 544.972  Positive charged surface: 331.094  Negative charged surface: 213.879  Volume: 299.25
  Hydrophobic surface: 322.005  Hydrophilic surface: 222.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  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:


MMs02492192
NCID-ZINC05733630