MMsINC Database Search


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MMsINC code: MMs03076557

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\c1[nH]c2c(n1)c(ccc2)C(OC)=O

InChI:

InChI=1/C19H18N2O4/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-20-14-6-4-5-13(18(14)21-17)19(22)25-3/h4-11H,1-3H3,(H,20,21)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1301 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.36617	SlogP: 3.5371	Reactive groups: 0

Topological Properties
Globularity: 0.00514997	Sterimol/B1: 2.37715	Sterimol/B2: 2.38677	Sterimol/B3: 4.27511
Sterimol/B4: 7.11796	Sterimol/L: 17.9465

Surface and Volume Properties
Accessible surface: 629.501	Positive charged surface: 453.702	Negative charged surface: 175.799	Volume: 324.75
Hydrophobic surface: 541.5	Hydrophilic surface: 88.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.