MMsINC Database Search


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MMsINC code: MMs02571452

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(OC(C)C)=C1c1ccccc1

InChI:

InChI=1/C19H18O3/c1-12(2)21-19-17(20)15-11-13(3)9-10-16(15)22-18(19)14-7-5-4-6-8-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5346 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.76324	SlogP: 4.36392	Reactive groups: 1

Topological Properties
Globularity: 0.0647481	Sterimol/B1: 3.31366	Sterimol/B2: 3.47576	Sterimol/B3: 4.97067
Sterimol/B4: 5.17794	Sterimol/L: 14.9243

Surface and Volume Properties
Accessible surface: 530.835	Positive charged surface: 323.97	Negative charged surface: 206.865	Volume: 294.625
Hydrophobic surface: 461.783	Hydrophilic surface: 69.052

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.