MMsINC Database Search


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MMsINC code: MMs00406511

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O1c2c(cc(OC)cc2)C(=O)C=C1c1ccccc1C(O)=O

InChI:

InChI=1/C17H12O5/c1-21-10-6-7-15-13(8-10)14(18)9-16(22-15)11-4-2-3-5-12(11)17(19)20/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9336 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.56827	SlogP: 3.0096	Reactive groups: 1

Topological Properties
Globularity: 0.0455338	Sterimol/B1: 2.66485	Sterimol/B2: 3.51933	Sterimol/B3: 4.49893
Sterimol/B4: 5.34438	Sterimol/L: 16.3589

Surface and Volume Properties
Accessible surface: 508.115	Positive charged surface: 311.836	Negative charged surface: 196.279	Volume: 264.125
Hydrophobic surface: 379.751	Hydrophilic surface: 128.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00406512
ASINEX-ZINC04939271