MMsINC Database Search


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MMsINC code: MMs01967440

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCCC1CNCc1c2OC(=O)c3c(-c2ccc1O)cccc3

InChI:

InChI=1/C19H19NO4/c21-17-8-7-14-13-5-1-2-6-15(13)19(22)24-18(14)16(17)11-20-10-12-4-3-9-23-12/h1-2,5-8,12,20-21H,3-4,9-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5409 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.76513	SlogP: 3.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0507306	Sterimol/B1: 3.3771	Sterimol/B2: 3.8856	Sterimol/B3: 3.9512
Sterimol/B4: 6.7291	Sterimol/L: 16.7543

Surface and Volume Properties
Accessible surface: 578.322	Positive charged surface: 377.137	Negative charged surface: 190.493	Volume: 308.875
Hydrophobic surface: 461.508	Hydrophilic surface: 116.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01967441
IBS-ZINC06754672