MMsINC Database Search


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MMsINC code: MMs00830968

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1C=C(Oc2ccc(cc2)C(C)(C)C)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C19H18O4/c1-19(2,3)12-4-7-14(8-5-12)23-17-11-22-16-10-13(20)6-9-15(16)18(17)21/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.841 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.95816	SlogP: 4.1852	Reactive groups: 1

Topological Properties
Globularity: 0.0562355	Sterimol/B1: 2.92867	Sterimol/B2: 3.98458	Sterimol/B3: 4.35716
Sterimol/B4: 4.7528	Sterimol/L: 16.9584

Surface and Volume Properties
Accessible surface: 556.007	Positive charged surface: 325.499	Negative charged surface: 230.508	Volume: 299.5
Hydrophobic surface: 410.689	Hydrophilic surface: 145.318

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.