MMsINC Database Search


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MMsINC code: MMs00785437

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=C\c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H15NO4/c23-20-13-12-19(22(25)26)14-18(20)11-8-15-6-9-17(10-7-15)21(24)16-4-2-1-3-5-16/h1-14,23H/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.715 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -6.4467	SlogP: 4.7018	Reactive groups: 0

Topological Properties
Globularity: 0.00989889	Sterimol/B1: 2.76235	Sterimol/B2: 2.8062	Sterimol/B3: 2.96077
Sterimol/B4: 6.7451	Sterimol/L: 19.174

Surface and Volume Properties
Accessible surface: 590.399	Positive charged surface: 267.499	Negative charged surface: 322.9	Volume: 320.625
Hydrophobic surface: 428.918	Hydrophilic surface: 161.481

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.