MMsINC Database Search


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MMsINC code: MMs02091618

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(O)=C1c1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.359 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.96138	SlogP: 2.9113	Reactive groups: 1

Topological Properties
Globularity: 0.0579315	Sterimol/B1: 2.48868	Sterimol/B2: 3.92045	Sterimol/B3: 4.22327
Sterimol/B4: 6.48665	Sterimol/L: 16.3489

Surface and Volume Properties
Accessible surface: 538.212	Positive charged surface: 375.547	Negative charged surface: 162.665	Volume: 278.625
Hydrophobic surface: 391.689	Hydrophilic surface: 146.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.