MMsINC Database Search


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MMsINC code: MMs00019369

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1C=C(C(=O)c2c1cc(OC)cc2)c1ccc(OC)cc1

InChI:

InChI=1/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.106 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.36004	SlogP: 3.32	Reactive groups: 1

Topological Properties
Globularity: 0.0207589	Sterimol/B1: 2.55432	Sterimol/B2: 2.61003	Sterimol/B3: 3.12636
Sterimol/B4: 5.16236	Sterimol/L: 18.4932

Surface and Volume Properties
Accessible surface: 510.571	Positive charged surface: 331.736	Negative charged surface: 178.835	Volume: 268.25
Hydrophobic surface: 461.094	Hydrophilic surface: 49.477

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.