MMsINC Database Search


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MMsINC code: MMs01264198

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H18N2O5/c1-13-10-18(14(2)20(13)11-17-4-3-9-25-17)19(22)12-26-16-7-5-15(6-8-16)21(23)24/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2074 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.80822	SlogP: 4.18254	Reactive groups: 0

Topological Properties
Globularity: 0.0537464	Sterimol/B1: 2.22143	Sterimol/B2: 2.79905	Sterimol/B3: 5.07941
Sterimol/B4: 7.12159	Sterimol/L: 18.9217

Surface and Volume Properties
Accessible surface: 610.239	Positive charged surface: 298.858	Negative charged surface: 311.381	Volume: 327.625
Hydrophobic surface: 468.521	Hydrophilic surface: 141.718

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.