MMsINC Database Search


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MMsINC code: MMs00275641

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C11H11NO3/c13-10(7-1-2-7)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7983 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.86523	SlogP: 1.7333	Reactive groups: 0

Topological Properties
Globularity: 0.035395	Sterimol/B1: 2.70129	Sterimol/B2: 2.8577	Sterimol/B3: 3.22029
Sterimol/B4: 4.8579	Sterimol/L: 14.0139

Surface and Volume Properties
Accessible surface: 417.174	Positive charged surface: 243.109	Negative charged surface: 174.065	Volume: 194.25
Hydrophobic surface: 238.874	Hydrophilic surface: 178.3

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00275642
ASINEX-ZINC02597409