MMsINC Database Search


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MMsINC code: MMs03039092

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(Cc1ccc(OC)cc1)c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-20-13-6-2-11(3-7-13)10-21-14-8-4-12(5-9-14)15(17)16(18)19/h2-9,15H,10,17H2,1H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8081 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.17475	SlogP: 1.3858	Reactive groups: 0

Topological Properties
Globularity: 0.0404478	Sterimol/B1: 2.67477	Sterimol/B2: 3.51974	Sterimol/B3: 3.54295
Sterimol/B4: 3.88814	Sterimol/L: 18.1922

Surface and Volume Properties
Accessible surface: 543.946	Positive charged surface: 326.639	Negative charged surface: 217.307	Volume: 278.5
Hydrophobic surface: 391.978	Hydrophilic surface: 151.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03039091
PUBCHEM-ZINC03676954