MMsINC Database Search


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MMsINC code: MMs00295133

Type: Tautomer
Formula: C₁₇H₁₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H15NO5/c1-22-14-7-8-15(17(11-14)23-2)16(19)9-6-12-4-3-5-13(10-12)18(20)21/h3-11H,1-2H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.63 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.8545	SlogP: 3.5081	Reactive groups: 1

Topological Properties
Globularity: 0.0619238	Sterimol/B1: 3.68798	Sterimol/B2: 3.84223	Sterimol/B3: 4.44631
Sterimol/B4: 5.85338	Sterimol/L: 16.0204

Surface and Volume Properties
Accessible surface: 540.162	Positive charged surface: 325.645	Negative charged surface: 214.517	Volume: 283.75
Hydrophobic surface: 441.162	Hydrophilic surface: 99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs00295132
ASINEX-ZINC03995531