MMsINC Database Search


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MMsINC code: MMs02555279

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.05 kcal/mol

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

Topological Properties
Globularity: 0.0416598	Sterimol/B1: 2.55145	Sterimol/B2: 2.68973	Sterimol/B3: 3.37771
Sterimol/B4: 9.28231	Sterimol/L: 14.7109

Surface and Volume Properties
Accessible surface: 524.986	Positive charged surface: 363.961	Negative charged surface: 161.024	Volume: 273.625
Hydrophobic surface: 434.287	Hydrophilic surface: 90.699

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.