MMsINC Database Search


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MMsINC code: MMs02272725

Type: Tautomer
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)C(=O)C=1c2c(CCN(C)C=1O)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/h2-7,10,22H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.249 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -3.74	SlogP: 3.01267	Reactive groups: 1

Topological Properties
Globularity: 0.181112	Sterimol/B1: 3.31816	Sterimol/B2: 3.63096	Sterimol/B3: 4.66619
Sterimol/B4: 7.4263	Sterimol/L: 14.8881

Surface and Volume Properties
Accessible surface: 529.437	Positive charged surface: 354.15	Negative charged surface: 175.288	Volume: 300.5
Hydrophobic surface: 401.426	Hydrophilic surface: 128.011

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

search links for this molecule:

Parent related molecule:

MMs02272723
NCID-ZINC01626114