MMsINC Database Search


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MMsINC code: MMs00587142

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1c2cc(OC(C)C)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C17H16O4/c1-10(2)20-12-5-7-14-13-6-4-11(19-3)8-15(13)17(18)21-16(14)9-12/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1006 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -5.44674	SlogP: 3.682	Reactive groups: 0

Topological Properties
Globularity: 0.0273471	Sterimol/B1: 2.08129	Sterimol/B2: 2.49674	Sterimol/B3: 4.54882
Sterimol/B4: 6.31535	Sterimol/L: 17.088

Surface and Volume Properties
Accessible surface: 510.463	Positive charged surface: 318.926	Negative charged surface: 181.478	Volume: 271.75
Hydrophobic surface: 394.266	Hydrophilic surface: 116.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.