MMsINC Database Search


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MMsINC code: MMs02912776

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)=23.1197 kcal/mol

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

Topological Properties
Globularity: 0.0367439	Sterimol/B1: 2.57198	Sterimol/B2: 3.10395	Sterimol/B3: 3.65056
Sterimol/B4: 6.04129	Sterimol/L: 15.7568

Surface and Volume Properties
Accessible surface: 514.594	Positive charged surface: 314.111	Negative charged surface: 200.482	Volume: 274.625
Hydrophobic surface: 385.379	Hydrophilic surface: 129.215

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

search links for this molecule:

Parent related molecule:

MMs02912775
PUBCHEM-ZINC02729184