MMsINC Database Search


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MMsINC code: MMs00103365

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1cc(N(C)C)ccc1C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-17(2)10-7-8-13(14(18)9-10)15(19)11-5-3-4-6-12(11)16(20)21/h3-9,18H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2079 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.253	SlogP: 1.0527	Reactive groups: 0

Topological Properties
Globularity: 0.0897081	Sterimol/B1: 2.1716	Sterimol/B2: 3.13591	Sterimol/B3: 5.02656
Sterimol/B4: 6.71766	Sterimol/L: 14.8081

Surface and Volume Properties
Accessible surface: 497.806	Positive charged surface: 295.632	Negative charged surface: 202.173	Volume: 266
Hydrophobic surface: 371.52	Hydrophilic surface: 126.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00103364
ASINEX-ZINC00267019