MMsINC Database Search


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MMsINC code: MMs00549048

Type: Neutral
Formula: C₁₄H₉NO₅

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc(ccc1)C=O

InChI:

InChI=1/C14H9NO5/c16-9-10-2-1-3-13(8-10)20-14(17)11-4-6-12(7-5-11)15(18)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3085 kcal/mol

Physical Properties
Molecular Weight: 271.228 g/mol	logS: -4.29528	SlogP: 2.6265	Reactive groups: 1

Topological Properties
Globularity: 0.0552167	Sterimol/B1: 2.5024	Sterimol/B2: 2.72437	Sterimol/B3: 3.76652
Sterimol/B4: 5.7217	Sterimol/L: 15.9739

Surface and Volume Properties
Accessible surface: 471.327	Positive charged surface: 217.155	Negative charged surface: 254.172	Volume: 236
Hydrophobic surface: 301.154	Hydrophilic surface: 170.173

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.