MMsINC Database Search


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MMsINC code: MMs02572914

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(cc(cc2)C)C(=O)C(OC(C(O)=O)C)=C1c1occc1

InChI:

InChI=1/C17H14O6/c1-9-5-6-12-11(8-9)14(18)16(22-10(2)17(19)20)15(23-12)13-4-3-7-21-13/h3-8,10H,1-2H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5038 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -5.18344	SlogP: 3.02162	Reactive groups: 1

Topological Properties
Globularity: 0.0264229	Sterimol/B1: 2.72682	Sterimol/B2: 2.80954	Sterimol/B3: 4.3453
Sterimol/B4: 6.43612	Sterimol/L: 14.7314

Surface and Volume Properties
Accessible surface: 517.964	Positive charged surface: 294.003	Negative charged surface: 223.961	Volume: 283
Hydrophobic surface: 393.429	Hydrophilic surface: 124.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02572915
OTAVA-ZINC01951941