MMsINC Database Search


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MMsINC code: MMs02349679

Type: Ionized
Formula: C₁₂H₁₁O₆-

SMILES:

O1c2cc(ccc2OC1)CC(CC(O)=O)C(=O)[O-]

InChI:

InChI=1/C12H12O6/c13-11(14)5-8(12(15)16)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4,8H,3,5-6H2,(H,13,14)(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.745 kcal/mol

Physical Properties
Molecular Weight: 251.214 g/mol	logS: -1.26554	SlogP: -0.20143	Reactive groups: 0

Topological Properties
Globularity: 0.0856169	Sterimol/B1: 2.58591	Sterimol/B2: 3.0862	Sterimol/B3: 4.14185
Sterimol/B4: 5.31305	Sterimol/L: 14.0749

Surface and Volume Properties
Accessible surface: 440.137	Positive charged surface: 246.277	Negative charged surface: 193.86	Volume: 216.25
Hydrophobic surface: 232.003	Hydrophilic surface: 208.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02349678
NCID-ZINC01725946