MMsINC Database Search


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MMsINC code: MMs02360949

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)\C(=C\c1ccc([N+](=O)[O-])cc1)\c1ccc(cc1)C

InChI:

InChI=1/C16H13NO4/c1-11-2-6-13(7-3-11)15(16(18)19)10-12-4-8-14(9-5-12)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6926 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.90174	SlogP: 3.52842	Reactive groups: 0

Topological Properties
Globularity: 0.0718711	Sterimol/B1: 3.22576	Sterimol/B2: 3.34791	Sterimol/B3: 3.94891
Sterimol/B4: 5.27508	Sterimol/L: 16.709

Surface and Volume Properties
Accessible surface: 509.263	Positive charged surface: 258.169	Negative charged surface: 251.094	Volume: 262.5
Hydrophobic surface: 359.051	Hydrophilic surface: 150.212

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02360950
NCID-ZINC01746877