MMsINC Database Search


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MMsINC code: MMs00849569

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1ccc(-n2c3c(cc(OC)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C19H19NO3/c1-12-19(13(2)21)17-11-16(23-4)9-10-18(17)20(12)14-5-7-15(22-3)8-6-14/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.646 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.11907	SlogP: 4.15872	Reactive groups: 0

Topological Properties
Globularity: 0.0635424	Sterimol/B1: 3.01527	Sterimol/B2: 3.18218	Sterimol/B3: 4.17451
Sterimol/B4: 8.94638	Sterimol/L: 15.4934

Surface and Volume Properties
Accessible surface: 564.996	Positive charged surface: 374.435	Negative charged surface: 186.093	Volume: 307.875
Hydrophobic surface: 505.708	Hydrophilic surface: 59.288

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.