MMsINC Database Search


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MMsINC code: MMs02669232

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1c2c(cc(cc2)C)C(=CC1=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H16O3/c1-13-3-10-18-17(11-13)15(12-19(20)22-18)7-4-14-5-8-16(21-2)9-6-14/h3-12H,1-2H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.796 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -6.20551	SlogP: 4.01942	Reactive groups: 0

Topological Properties
Globularity: 0.00577798	Sterimol/B1: 1.969	Sterimol/B2: 2.33747	Sterimol/B3: 2.50631
Sterimol/B4: 9.38478	Sterimol/L: 16.3598

Surface and Volume Properties
Accessible surface: 546.337	Positive charged surface: 307.586	Negative charged surface: 238.752	Volume: 287.875
Hydrophobic surface: 467.333	Hydrophilic surface: 79.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.