MMsINC Database Search


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MMsINC code: MMs02912817

Type: Ionized
Formula: C₁₆H₁₈NO₄-

SMILES:

O=C(C)c1cc(NC(=O)C2CCCCC2C(=O)[O-])ccc1

InChI:

InChI=1/C16H19NO4/c1-10(18)11-5-4-6-12(9-11)17-15(19)13-7-2-3-8-14(13)16(20)21/h4-6,9,13-14H,2-3,7-8H2,1H3,(H,17,19)(H,20,21)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4738 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -3.25131	SlogP: 1.384	Reactive groups: 0

Topological Properties
Globularity: 0.0720882	Sterimol/B1: 2.87329	Sterimol/B2: 2.98307	Sterimol/B3: 4.03561
Sterimol/B4: 6.40663	Sterimol/L: 14.57

Surface and Volume Properties
Accessible surface: 509.749	Positive charged surface: 311.171	Negative charged surface: 198.578	Volume: 275
Hydrophobic surface: 382.774	Hydrophilic surface: 126.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02912816
PUBCHEM-ZINC02729460