MMsINC Database Search


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MMsINC code: MMs01767774

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H18N2O5/c1-4-26-19(23)18-11(2)20(3)16-9-14(17(22)10-15(16)18)12-6-5-7-13(8-12)21(24)25/h5-10,22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.117 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -5.44578	SlogP: 4.30342	Reactive groups: 0

Topological Properties
Globularity: 0.0515725	Sterimol/B1: 2.22485	Sterimol/B2: 2.68319	Sterimol/B3: 4.57581
Sterimol/B4: 8.48206	Sterimol/L: 17.1086

Surface and Volume Properties
Accessible surface: 612.854	Positive charged surface: 342.555	Negative charged surface: 260.868	Volume: 325.5
Hydrophobic surface: 429.754	Hydrophilic surface: 183.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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.