MMsINC Database Search


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MMsINC code: MMs00587376

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

Oc1cc(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C

InChI:

InChI=1/C17H18N2O4/c1-10(2)14-9-15(11(3)8-16(14)20)18-17(21)12-4-6-13(7-5-12)19(22)23/h4-10,20H,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0605 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.13453	SlogP: 3.98452	Reactive groups: 0

Topological Properties
Globularity: 0.0468803	Sterimol/B1: 2.21984	Sterimol/B2: 3.18108	Sterimol/B3: 4.04795
Sterimol/B4: 8.18211	Sterimol/L: 16.0665

Surface and Volume Properties
Accessible surface: 552.158	Positive charged surface: 296.77	Negative charged surface: 255.389	Volume: 293.625
Hydrophobic surface: 364.546	Hydrophilic surface: 187.612

Pharmacophoric Properties
Hydrogen bond donors: 2	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.