MMsINC Database Search


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MMsINC code: MMs03963127

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1c(cccc1OC)\C=N\O

InChI:

InChI=1/C16H15NO5/c1-21-14-4-2-3-13(9-17-20)15(14)22-10-11-5-7-12(8-6-11)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)=88.4933 kcal/mol

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

Topological Properties
Globularity: 0.0595352	Sterimol/B1: 2.52405	Sterimol/B2: 2.92639	Sterimol/B3: 3.56142
Sterimol/B4: 7.85525	Sterimol/L: 14.8594

Surface and Volume Properties
Accessible surface: 522.344	Positive charged surface: 314.762	Negative charged surface: 207.582	Volume: 279
Hydrophobic surface: 355.751	Hydrophilic surface: 166.593

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

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Parent related molecule:

MMs03963126
VITASM-ZINC04739719