MMsINC Database Search


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MMsINC code: MMs01591531

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O(C)c1cc2c(cc(cc2)C(=O)\C=C\c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C20H15NO4/c1-25-18-10-8-15-12-17(7-6-16(15)13-18)20(22)11-9-14-4-2-3-5-19(14)21(23)24/h2-13H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.398 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -6.682	SlogP: 4.6527	Reactive groups: 1

Topological Properties
Globularity: 0.00413607	Sterimol/B1: 2.47906	Sterimol/B2: 2.66472	Sterimol/B3: 4.33836
Sterimol/B4: 4.85071	Sterimol/L: 19.4311

Surface and Volume Properties
Accessible surface: 579.399	Positive charged surface: 279.634	Negative charged surface: 288.951	Volume: 310.875
Hydrophobic surface: 462.565	Hydrophilic surface: 116.834

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.