MMsINC Database Search


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MMsINC code: MMs02175366

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

OC(=O)\C(=C/c1cc([N+](=O)[O-])ccc1)\c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-15(18)14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)16(19)20/h1-10H,(H,17,18)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1415 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.42782	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.14438	Sterimol/B1: 2.52485	Sterimol/B2: 3.30058	Sterimol/B3: 3.96249
Sterimol/B4: 8.01029	Sterimol/L: 12.9491

Surface and Volume Properties
Accessible surface: 463.873	Positive charged surface: 226.964	Negative charged surface: 236.909	Volume: 244.5
Hydrophobic surface: 291.15	Hydrophilic surface: 172.723

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

MMs02175367
MAYBRIDGE-ZINC04710263