MMsINC Database Search


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MMsINC code: MMs03493504

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(C(=O)C=C1c1ccc(O)cc1)c(OC)cc(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2781 kcal/mol

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

Topological Properties
Globularity: 0.00643544	Sterimol/B1: 2.36786	Sterimol/B2: 2.3969	Sterimol/B3: 2.42968
Sterimol/B4: 7.09736	Sterimol/L: 15.9614

Surface and Volume Properties
Accessible surface: 519.369	Positive charged surface: 349.909	Negative charged surface: 169.46	Volume: 272.875
Hydrophobic surface: 414.893	Hydrophilic surface: 104.476

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.