MMsINC Database Search


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MMsINC code: MMs01515759

Type: Neutral
Formula: C₂₀H₁₅NO₆

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO6/c1-26-19(22)15-9-16(11-17(10-15)21(24)25)20(23)27-12-14-7-4-6-13-5-2-3-8-18(13)14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0125 kcal/mol

Physical Properties
Molecular Weight: 365.341 g/mol	logS: -6.58435	SlogP: 4.158	Reactive groups: 0

Topological Properties
Globularity: 0.00319461	Sterimol/B1: 2.37358	Sterimol/B2: 2.38278	Sterimol/B3: 3.48283
Sterimol/B4: 7.04914	Sterimol/L: 19.7137

Surface and Volume Properties
Accessible surface: 623.666	Positive charged surface: 314.976	Negative charged surface: 296.762	Volume: 328
Hydrophobic surface: 459.617	Hydrophilic surface: 164.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.