MMsINC Database Search


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MMsINC code: MMs02687410

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1C(=C\C(=C/c2oc([N+](=O)[O-])cc2)\C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H13NO5/c1-10-3-4-12(7-11(10)2)15-9-13(17(19)23-15)8-14-5-6-16(22-14)18(20)21/h3-9H,1-2H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.045 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -6.89124	SlogP: 3.78594	Reactive groups: 0

Topological Properties
Globularity: 0.00424602	Sterimol/B1: 2.10128	Sterimol/B2: 2.51206	Sterimol/B3: 3.57952
Sterimol/B4: 5.52287	Sterimol/L: 17.4617

Surface and Volume Properties
Accessible surface: 543.723	Positive charged surface: 268.125	Negative charged surface: 275.598	Volume: 283.375
Hydrophobic surface: 400.88	Hydrophilic surface: 142.843

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.