MMsINC Database Search


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MMsINC code: MMs01731967

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1OC)\C=N\O

InChI:

InChI=1/C16H15NO5/c1-21-15-8-12(9-17-20)4-7-14(15)22-10-11-2-5-13(6-3-11)16(18)19/h2-9,20H,10H2,1H3,(H,18,19)/p-1/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0845 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -3.30472	SlogP: 1.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0477154	Sterimol/B1: 2.33989	Sterimol/B2: 3.6418	Sterimol/B3: 3.64191
Sterimol/B4: 7.41637	Sterimol/L: 18.3246

Surface and Volume Properties
Accessible surface: 558.888	Positive charged surface: 326.461	Negative charged surface: 232.427	Volume: 277.375
Hydrophobic surface: 362.209	Hydrophilic surface: 196.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01731966
IBS-ZINC00193332