MMsINC Database Search


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MMsINC code: MMs01475139

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O(C)c1cc(C(OCc2c3c(ccc2)cccc3)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H17NO6/c1-25-18-10-16(17(21(23)24)11-19(18)26-2)20(22)27-12-14-8-5-7-13-6-3-4-9-15(13)14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.767 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -6.30338	SlogP: 4.3886	Reactive groups: 0

Topological Properties
Globularity: 0.00780254	Sterimol/B1: 2.38866	Sterimol/B2: 2.52959	Sterimol/B3: 2.89092
Sterimol/B4: 8.93292	Sterimol/L: 18.7527

Surface and Volume Properties
Accessible surface: 607.034	Positive charged surface: 351.437	Negative charged surface: 245.166	Volume: 331.375
Hydrophobic surface: 487.126	Hydrophilic surface: 119.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.