MMsINC Database Search


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MMsINC code: MMs03471039

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

o1c(ccc1\C=C(\[N+](=O)[O-])/C)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H13NO5/c1-10(16(18)19)9-13-7-8-14(21-13)11-3-5-12(6-4-11)15(17)20-2/h3-9H,1-2H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2042 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -5.22636	SlogP: 3.3707	Reactive groups: 1

Topological Properties
Globularity: 0.0169444	Sterimol/B1: 2.47668	Sterimol/B2: 3.11842	Sterimol/B3: 3.45083
Sterimol/B4: 5.89744	Sterimol/L: 17.4685

Surface and Volume Properties
Accessible surface: 520.779	Positive charged surface: 298.168	Negative charged surface: 222.612	Volume: 261.75
Hydrophobic surface: 416.958	Hydrophilic surface: 103.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.