MMsINC Database Search


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MMsINC code: MMs01974372

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(C([N+](=O)[O-])C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H18N2O4/c1-11-18(14-5-3-4-6-15(14)20-11)19(12(2)21(22)23)13-7-8-16-17(9-13)25-10-24-16/h3-9,12,19-20H,10H2,1-2H3/t12-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.492 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.70868	SlogP: 4.00212	Reactive groups: 1

Topological Properties
Globularity: 0.165545	Sterimol/B1: 2.55636	Sterimol/B2: 4.38469	Sterimol/B3: 4.99706
Sterimol/B4: 7.70574	Sterimol/L: 13.2696

Surface and Volume Properties
Accessible surface: 525.299	Positive charged surface: 307.741	Negative charged surface: 213.796	Volume: 305.75
Hydrophobic surface: 371.812	Hydrophilic surface: 153.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.