MMsINC Database Search


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MMsINC code: MMs00493344

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

o1c(ccc1C=O)-c1ccc([N+](=O)[O-])c(C)c1C

InChI:

InChI=1/C13H11NO4/c1-8-9(2)12(14(16)17)5-4-11(8)13-6-3-10(7-15)18-13/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8276 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -4.96236	SlogP: 3.28414	Reactive groups: 1

Topological Properties
Globularity: 0.0513987	Sterimol/B1: 2.29175	Sterimol/B2: 2.56284	Sterimol/B3: 3.71118
Sterimol/B4: 6.18948	Sterimol/L: 13.8067

Surface and Volume Properties
Accessible surface: 445.059	Positive charged surface: 221.209	Negative charged surface: 223.85	Volume: 221.75
Hydrophobic surface: 300.538	Hydrophilic surface: 144.521

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.