MMsINC Database Search


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MMsINC code: MMs01879158

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2cc(O)ccc2C=C(c2ccc(OC)cc2OC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.378 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.2873	SlogP: 2.869	Reactive groups: 0

Topological Properties
Globularity: 0.0739629	Sterimol/B1: 2.27015	Sterimol/B2: 3.84448	Sterimol/B3: 4.01021
Sterimol/B4: 7.24278	Sterimol/L: 16.856

Surface and Volume Properties
Accessible surface: 532.889	Positive charged surface: 358.602	Negative charged surface: 174.287	Volume: 272.625
Hydrophobic surface: 414.108	Hydrophilic surface: 118.781

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.