MMsINC Database Search


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MMsINC code: MMs01820878

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O=C1c2c(N(CCCCCC)C(=O)C1C(O)=O)cccc2

InChI:

InChI=1/C16H19NO4/c1-2-3-4-7-10-17-12-9-6-5-8-11(12)14(18)13(15(17)19)16(20)21/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8529 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -3.76169	SlogP: 2.497	Reactive groups: 0

Topological Properties
Globularity: 0.0923029	Sterimol/B1: 2.92839	Sterimol/B2: 4.44234	Sterimol/B3: 4.69497
Sterimol/B4: 5.50993	Sterimol/L: 15.3274

Surface and Volume Properties
Accessible surface: 531.288	Positive charged surface: 334.445	Negative charged surface: 196.843	Volume: 279.125
Hydrophobic surface: 358.551	Hydrophilic surface: 172.737

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

MMs01820879 IBS-ZINC02273159	MMs01820882 IBS-ZINC02273159	MMs01820883 IBS-ZINC02273159
MMs01820881 IBS-ZINC02273159	MMs01820880 IBS-ZINC02273159