MMsINC Database Search


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MMsINC code: MMs01539309

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(C)c1cc(C(OC(C(=O)NCc2ccccc2)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H20N2O7/c1-12(18(22)20-11-13-7-5-4-6-8-13)28-19(23)14-9-16(26-2)17(27-3)10-15(14)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.389 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -4.92528	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.030285	Sterimol/B1: 2.95964	Sterimol/B2: 3.21047	Sterimol/B3: 4.24777
Sterimol/B4: 8.28998	Sterimol/L: 20.7726

Surface and Volume Properties
Accessible surface: 664.818	Positive charged surface: 420.049	Negative charged surface: 244.77	Volume: 347.125
Hydrophobic surface: 491.045	Hydrophilic surface: 173.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.