MMsINC Database Search


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MMsINC code: MMs02272723

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)/C(/O)=C/1\c2c(CCN(C)C\1=O)cccc2

InChI:

InChI=1/C19H17NO4/c1-20-9-8-12-4-2-3-5-14(12)17(19(20)22)18(21)13-6-7-15-16(10-13)24-11-23-15/h2-7,10,21H,8-9,11H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.659 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -3.52138	SlogP: 2.85607	Reactive groups: 0

Topological Properties
Globularity: 0.0705032	Sterimol/B1: 2.25175	Sterimol/B2: 2.63651	Sterimol/B3: 4.4386
Sterimol/B4: 7.74385	Sterimol/L: 15.3199

Surface and Volume Properties
Accessible surface: 523.265	Positive charged surface: 354.213	Negative charged surface: 169.052	Volume: 301
Hydrophobic surface: 415.492	Hydrophilic surface: 107.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02272724
NCID-ZINC01626114