MMsINC Database Search


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MMsINC code: MMs02299878

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(Cc1ccccc1)C=1C(=O)C=CN(CCC(=O)[O-])C=1C

InChI:

InChI=1/C16H17NO4/c1-12-16(21-11-13-5-3-2-4-6-13)14(18)7-9-17(12)10-8-15(19)20/h2-7,9H,8,10-11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7209 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -2.81244	SlogP: 1.2395	Reactive groups: 1

Topological Properties
Globularity: 0.0617754	Sterimol/B1: 2.91856	Sterimol/B2: 3.35218	Sterimol/B3: 3.53515
Sterimol/B4: 6.61948	Sterimol/L: 14.9706

Surface and Volume Properties
Accessible surface: 518.679	Positive charged surface: 276.526	Negative charged surface: 242.153	Volume: 276.875
Hydrophobic surface: 372.376	Hydrophilic surface: 146.303

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

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:

MMs02299877
NCID-ZINC01663479