MMsINC Database Search


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MMsINC code: MMs01628926

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(OCC1CNC(=O)\C=C\c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C19H19NO4/c1-22-15-6-4-5-14(11-15)9-10-19(21)20-12-16-13-23-17-7-2-3-8-18(17)24-16/h2-11,16H,12-13H2,1H3,(H,20,21)/b10-9+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4411 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.13115	SlogP: 2.6646	Reactive groups: 0

Topological Properties
Globularity: 0.0138066	Sterimol/B1: 2.49244	Sterimol/B2: 3.2474	Sterimol/B3: 4.77033
Sterimol/B4: 4.82861	Sterimol/L: 20.5889

Surface and Volume Properties
Accessible surface: 610.382	Positive charged surface: 393.491	Negative charged surface: 216.891	Volume: 316
Hydrophobic surface: 536.803	Hydrophilic surface: 73.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.