MMsINC Database Search


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MMsINC code: MMs00585292

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C16H13NO5/c1-10-8-13(6-7-15(10)17(20)21)16(19)22-14-5-3-4-12(9-14)11(2)18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.911 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.76191	SlogP: 3.32502	Reactive groups: 0

Topological Properties
Globularity: 0.0685563	Sterimol/B1: 2.44753	Sterimol/B2: 2.61514	Sterimol/B3: 4.91676
Sterimol/B4: 4.98011	Sterimol/L: 16.9404

Surface and Volume Properties
Accessible surface: 530.545	Positive charged surface: 251.295	Negative charged surface: 279.25	Volume: 268.375
Hydrophobic surface: 384.71	Hydrophilic surface: 145.835

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.