MMsINC Database Search


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MMsINC code: MMs01750968

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H13NO5/c1-2-22-13-7-8-14-15(10-13)23-16(17(14)19)9-11-3-5-12(6-4-11)18(20)21/h3-10H,2H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.078 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -5.71631	SlogP: 3.6097	Reactive groups: 1

Topological Properties
Globularity: 0.0169873	Sterimol/B1: 2.71442	Sterimol/B2: 2.86271	Sterimol/B3: 4.28619
Sterimol/B4: 4.50614	Sterimol/L: 18.961

Surface and Volume Properties
Accessible surface: 542.055	Positive charged surface: 287.641	Negative charged surface: 254.413	Volume: 275.75
Hydrophobic surface: 406.774	Hydrophilic surface: 135.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.