MMsINC Database Search


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MMsINC code: MMs02194390

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

o1cccc1COC(=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H11NO5/c16-14(20-10-13-5-2-8-19-13)7-6-11-3-1-4-12(9-11)15(17)18/h1-9H,10H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4503 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.58213	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0201169	Sterimol/B1: 2.56441	Sterimol/B2: 3.0274	Sterimol/B3: 3.46157
Sterimol/B4: 5.98099	Sterimol/L: 17.7668

Surface and Volume Properties
Accessible surface: 513.863	Positive charged surface: 216.906	Negative charged surface: 296.957	Volume: 244.5
Hydrophobic surface: 368.799	Hydrophilic surface: 145.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.