MMsINC Database Search


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MMsINC code: MMs02599816

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

Oc1ccc(cc1C(=O)\C=C\c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C16H13NO4/c1-11-5-7-15(18)14(9-11)16(19)8-6-12-3-2-4-13(10-12)17(20)21/h2-10,18H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3608 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.86571	SlogP: 3.50492	Reactive groups: 1

Topological Properties
Globularity: 0.00419441	Sterimol/B1: 1.969	Sterimol/B2: 2.12266	Sterimol/B3: 2.50186
Sterimol/B4: 7.38619	Sterimol/L: 16.4986

Surface and Volume Properties
Accessible surface: 516.652	Positive charged surface: 237.475	Negative charged surface: 279.177	Volume: 262.25
Hydrophobic surface: 362.566	Hydrophilic surface: 154.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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.