MMsINC Database Search


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MMsINC code: MMs01484157

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NCCc2ccccc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H20N2O7/c1-26-16-10-14(15(21(24)25)11-17(16)27-2)19(23)28-12-18(22)20-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.465 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -4.65954	SlogP: 2.12767	Reactive groups: 0

Topological Properties
Globularity: 0.0232623	Sterimol/B1: 2.56692	Sterimol/B2: 3.49243	Sterimol/B3: 3.8638
Sterimol/B4: 8.6778	Sterimol/L: 21.4154

Surface and Volume Properties
Accessible surface: 680.02	Positive charged surface: 442.946	Negative charged surface: 237.075	Volume: 349.25
Hydrophobic surface: 507.975	Hydrophilic surface: 172.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.