MMsINC Database Search


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MMsINC code: MMs01713143

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H13NO4/c21-18(16-8-7-14-3-1-2-4-15(14)12-16)9-5-13-6-10-19(22)17(11-13)20(23)24/h1-12,22H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.239 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.26967	SlogP: 4.3497	Reactive groups: 1

Topological Properties
Globularity: 0.000828704	Sterimol/B1: 2.12798	Sterimol/B2: 2.19825	Sterimol/B3: 3.49917
Sterimol/B4: 4.99794	Sterimol/L: 18.7463

Surface and Volume Properties
Accessible surface: 561.264	Positive charged surface: 239.568	Negative charged surface: 310.625	Volume: 290.625
Hydrophobic surface: 407.806	Hydrophilic surface: 153.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.