MMsINC Database Search


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MMsINC code: MMs00594001

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C20H19NO3/c1-12-20(14(3)23)18-11-17(24-4)9-10-19(18)21(12)16-7-5-15(6-8-16)13(2)22/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.549 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.38096	SlogP: 4.35272	Reactive groups: 0

Topological Properties
Globularity: 0.0630406	Sterimol/B1: 2.90731	Sterimol/B2: 3.12912	Sterimol/B3: 4.12308
Sterimol/B4: 8.96208	Sterimol/L: 15.5225

Surface and Volume Properties
Accessible surface: 579.926	Positive charged surface: 344.507	Negative charged surface: 230.98	Volume: 319
Hydrophobic surface: 490.061	Hydrophilic surface: 89.865

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.