MMsINC Database Search


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MMsINC code: MMs00606051

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C15H13NO4/c1-10-7-11(2)9-12(8-10)20-15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4111 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -5.23701	SlogP: 3.43084	Reactive groups: 0

Topological Properties
Globularity: 0.0206028	Sterimol/B1: 2.29475	Sterimol/B2: 2.8069	Sterimol/B3: 2.83587
Sterimol/B4: 7.16844	Sterimol/L: 14.4091

Surface and Volume Properties
Accessible surface: 495.237	Positive charged surface: 249.509	Negative charged surface: 245.728	Volume: 250.125
Hydrophobic surface: 404.703	Hydrophilic surface: 90.534

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.