MMsINC Database Search


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MMsINC code: MMs02555280

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C17H14O5/c1-20-12-5-3-10(14(9-12)21-2)7-16-17(19)13-6-4-11(18)8-15(13)22-16/h3-9,18H,1-2H3/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.612 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.2873	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.0386731	Sterimol/B1: 1.969	Sterimol/B2: 2.86069	Sterimol/B3: 3.21602
Sterimol/B4: 8.6994	Sterimol/L: 15.8079

Surface and Volume Properties
Accessible surface: 523.714	Positive charged surface: 366.39	Negative charged surface: 157.324	Volume: 272.125
Hydrophobic surface: 433.765	Hydrophilic surface: 89.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.