MMsINC Database Search


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MMsINC code: MMs01591771

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

o1c2c(cc1C(=O)\C=C\c1cc(C)c(O)c(c1)C)cccc2

InChI:

InChI=1/C19H16O3/c1-12-9-14(10-13(2)19(12)21)7-8-16(20)18-11-15-5-3-4-6-17(15)22-18/h3-11,21H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4633 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.52075	SlogP: 4.65134	Reactive groups: 1

Topological Properties
Globularity: 0.00489553	Sterimol/B1: 2.51165	Sterimol/B2: 2.54768	Sterimol/B3: 3.41469
Sterimol/B4: 6.16525	Sterimol/L: 17.7803

Surface and Volume Properties
Accessible surface: 563.531	Positive charged surface: 311.999	Negative charged surface: 245.718	Volume: 292.125
Hydrophobic surface: 484.22	Hydrophilic surface: 79.311

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.