MMsINC Database Search


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MMsINC code: MMs00758835

Type: Tautomer
Formula: C₁₇H₁₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15NO5/c1-22-14-8-9-15(17(11-14)23-2)16(19)10-5-12-3-6-13(7-4-12)18(20)21/h3-11H,1-2H3/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.117 kcal/mol

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

Topological Properties
Globularity: 0.0370834	Sterimol/B1: 2.96818	Sterimol/B2: 3.2875	Sterimol/B3: 4.62692
Sterimol/B4: 5.81099	Sterimol/L: 17.3258

Surface and Volume Properties
Accessible surface: 543.212	Positive charged surface: 330.57	Negative charged surface: 212.642	Volume: 285.875
Hydrophobic surface: 438.891	Hydrophilic surface: 104.321

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

search links for this molecule:

Parent related molecule:

MMs00758834
CHEMBRIDGE-ZINC04010252