MMsINC Database Search


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MMsINC code: MMs02817395

Type: Tautomer
Formula: C₁₉H₁₆O₄

SMILES:

Oc1ccccc1\C=C\C(=O)\C=C(\O)/C=C/c1ccccc1O

InChI:

InChI=1/C19H16O4/c20-16(11-9-14-5-1-3-7-18(14)22)13-17(21)12-10-15-6-2-4-8-19(15)23/h1-13,20,22-23H/b11-9+,12-10+,16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.59 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.92533	SlogP: 3.8354	Reactive groups: 1

Topological Properties
Globularity: 0.00388601	Sterimol/B1: 2.097	Sterimol/B2: 2.44014	Sterimol/B3: 2.6821
Sterimol/B4: 8.03096	Sterimol/L: 18.4823

Surface and Volume Properties
Accessible surface: 574.18	Positive charged surface: 310.337	Negative charged surface: 263.843	Volume: 297.375
Hydrophobic surface: 422.395	Hydrophilic surface: 151.785

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs02817394
PUBCHEM-ZINC01642040