MMsINC Database Search


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MMsINC code: MMs03440477

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1C=2C(C=CC(=O)C=2CN(C)C)=C(O)C(=C1)c1ccc(OC)cc1

InChI:

InChI=1/C19H19NO4/c1-20(2)10-15-17(21)9-8-14-18(22)16(11-24-19(14)15)12-4-6-13(23-3)7-5-12/h4-9,11,22H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.19 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.83524	SlogP: 2.833	Reactive groups: 1

Topological Properties
Globularity: 0.0634952	Sterimol/B1: 2.25742	Sterimol/B2: 3.38675	Sterimol/B3: 4.30188
Sterimol/B4: 7.5463	Sterimol/L: 17.6351

Surface and Volume Properties
Accessible surface: 568.815	Positive charged surface: 400.305	Negative charged surface: 164.43	Volume: 315.25
Hydrophobic surface: 482.422	Hydrophilic surface: 86.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03440478
PUBCHEM-ZINC05909522