MMsINC Database Search


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MMsINC code: MMs02393793

Type: Neutral
Formula: C₉H₈O₅

SMILES:

O(C)c1ccc(cc1C(O)=O)C(O)=O

InChI:

InChI=1/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4146 kcal/mol

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -1.37406	SlogP: 1.0916	Reactive groups: 0

Topological Properties
Globularity: 0.0121351	Sterimol/B1: 2.37307	Sterimol/B2: 2.37604	Sterimol/B3: 2.38693
Sterimol/B4: 7.03944	Sterimol/L: 11.7628

Surface and Volume Properties
Accessible surface: 376.72	Positive charged surface: 243.913	Negative charged surface: 132.807	Volume: 167.375
Hydrophobic surface: 186.637	Hydrophilic surface: 190.083

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs02393794
NCID-ZINC04692173