MMsINC Database Search


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MMsINC code: MMs02409170

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O(C(=O)C)c1ccccc1C(=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H13NO5/c1-12(19)23-17-8-3-2-7-15(17)16(20)10-9-13-5-4-6-14(11-13)18(21)22/h2-11H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.946 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -5.10726	SlogP: 3.4162	Reactive groups: 1

Topological Properties
Globularity: 0.0120572	Sterimol/B1: 1.9897	Sterimol/B2: 2.78912	Sterimol/B3: 3.01247
Sterimol/B4: 8.78003	Sterimol/L: 16.2287

Surface and Volume Properties
Accessible surface: 551.515	Positive charged surface: 246.184	Negative charged surface: 305.331	Volume: 282.25
Hydrophobic surface: 411.921	Hydrophilic surface: 139.594

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.