MMsINC Database Search


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MMsINC code: MMs01820885

Type: Ionized
Formula: C₁₆H₁₈NO₄-

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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7745 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -4.02214	SlogP: 1.1623	Reactive groups: 0

Topological Properties
Globularity: 0.074081	Sterimol/B1: 3.02011	Sterimol/B2: 4.41434	Sterimol/B3: 5.31112
Sterimol/B4: 5.8023	Sterimol/L: 15.4725

Surface and Volume Properties
Accessible surface: 529.341	Positive charged surface: 311.738	Negative charged surface: 217.603	Volume: 277.125
Hydrophobic surface: 364.569	Hydrophilic surface: 164.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01820884
IBS-ZINC02273160