MMsINC Database Search


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MMsINC code: MMs02391529

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

o1c2cc(C(O)=O)c(O)cc2c2c1cccc2

InChI:

InChI=1/C13H8O4/c14-10-5-8-7-3-1-2-4-11(7)17-12(8)6-9(10)13(15)16/h1-6,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0532 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -4.28434	SlogP: 2.9898	Reactive groups: 0

Topological Properties
Globularity: 0.00248342	Sterimol/B1: 2.17537	Sterimol/B2: 2.18059	Sterimol/B3: 3.18495
Sterimol/B4: 4.82981	Sterimol/L: 13.5162

Surface and Volume Properties
Accessible surface: 414.381	Positive charged surface: 223.909	Negative charged surface: 179.615	Volume: 199.5
Hydrophobic surface: 268.109	Hydrophilic surface: 146.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02391530
NCID-ZINC04577642