MMsINC Database Search


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MMsINC code: MMs02213156

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(/O)\c1ccc(OC)cc1

InChI:

InChI=1/C17H16O4/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13/h3-11,18H,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2428 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.73835	SlogP: 3.4856	Reactive groups: 1

Topological Properties
Globularity: 0.00665637	Sterimol/B1: 1.969	Sterimol/B2: 2.4181	Sterimol/B3: 2.73236
Sterimol/B4: 7.3155	Sterimol/L: 16.9922

Surface and Volume Properties
Accessible surface: 528.612	Positive charged surface: 342.488	Negative charged surface: 186.124	Volume: 274.375
Hydrophobic surface: 451.085	Hydrophilic surface: 77.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02213157
NCID-ZINC00036429