MMsINC Database Search


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MMsINC code: MMs01228833

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

o1c(ccc1C=C(C(=O)C)C(=O)C)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H13NO5/c1-10(18)14(11(2)19)9-12-7-8-16(22-12)13-5-3-4-6-15(13)17(20)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4919 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -5.48825	SlogP: 3.4162	Reactive groups: 1

Topological Properties
Globularity: 0.0741721	Sterimol/B1: 3.0087	Sterimol/B2: 3.35223	Sterimol/B3: 4.39705
Sterimol/B4: 6.2427	Sterimol/L: 14.6564

Surface and Volume Properties
Accessible surface: 494.513	Positive charged surface: 236.281	Negative charged surface: 258.231	Volume: 267
Hydrophobic surface: 378.098	Hydrophilic surface: 116.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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.