MMsINC Database Search


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MMsINC code: MMs00755186

Type: Tautomer
Formula: C₁₇H₁₆O₃

SMILES:

Oc1ccc(cc1/C(/O)=C\C(=O)c1ccccc1C)C

InChI:

InChI=1/C17H16O3/c1-11-7-8-15(18)14(9-11)17(20)10-16(19)13-6-4-3-5-12(13)2/h3-10,18,20H,1-2H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0008 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.22348	SlogP: 3.79084	Reactive groups: 1

Topological Properties
Globularity: 0.0123287	Sterimol/B1: 2.40841	Sterimol/B2: 2.61313	Sterimol/B3: 2.64384
Sterimol/B4: 7.29603	Sterimol/L: 14.8436

Surface and Volume Properties
Accessible surface: 505.98	Positive charged surface: 295.147	Negative charged surface: 210.834	Volume: 265.75
Hydrophobic surface: 423.632	Hydrophilic surface: 82.348

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00755184
CHEMBRIDGE-ZINC03876224