MMsINC Database Search


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MMsINC code: MMs02120818

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1C\C(=C\c2ccc([N+](=O)[O-])cc2)\C(O)c2c1cccc2

InChI:

InChI=1/C16H13NO4/c18-16-12(10-21-15-4-2-1-3-14(15)16)9-11-5-7-13(8-6-11)17(19)20/h1-9,16,18H,10H2/b12-9+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1702 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.42866	SlogP: 3.1997	Reactive groups: 0

Topological Properties
Globularity: 0.0651138	Sterimol/B1: 2.963	Sterimol/B2: 3.70229	Sterimol/B3: 4.20666
Sterimol/B4: 4.3813	Sterimol/L: 16.0716

Surface and Volume Properties
Accessible surface: 489.215	Positive charged surface: 244.852	Negative charged surface: 244.363	Volume: 256.5
Hydrophobic surface: 350.807	Hydrophilic surface: 138.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.