MMsINC Database Search


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MMsINC code: MMs00594312

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2ccccc2C)=C1C

InChI:

InChI=1/C17H14O3/c1-10-5-3-4-6-13(10)16-11(2)20-15-9-12(18)7-8-14(15)17(16)19/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6914 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.67741	SlogP: 3.70692	Reactive groups: 1

Topological Properties
Globularity: 0.136857	Sterimol/B1: 2.18273	Sterimol/B2: 3.86321	Sterimol/B3: 5.20588
Sterimol/B4: 6.22365	Sterimol/L: 14.8813

Surface and Volume Properties
Accessible surface: 479.835	Positive charged surface: 269.631	Negative charged surface: 210.204	Volume: 257.25
Hydrophobic surface: 399.809	Hydrophilic surface: 80.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.