MMsINC Database Search


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MMsINC code: MMs00732214

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(CCOc1ccccc1)c1ccc([N+](=O)[O-])cc1C=O

InChI:

InChI=1/C15H13NO5/c17-11-12-10-13(16(18)19)6-7-15(12)21-9-8-20-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3149 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.07632	SlogP: 2.8651	Reactive groups: 1

Topological Properties
Globularity: 0.0435155	Sterimol/B1: 3.07309	Sterimol/B2: 3.32236	Sterimol/B3: 4.16263
Sterimol/B4: 4.5402	Sterimol/L: 17.2962

Surface and Volume Properties
Accessible surface: 528.527	Positive charged surface: 279.798	Negative charged surface: 248.729	Volume: 261.25
Hydrophobic surface: 378.093	Hydrophilic surface: 150.434

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.