MMsINC Database Search


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MMsINC code: MMs00125346

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O(C(=O)C)c1ccccc1NC(=O)C

InChI:

InChI=1/C10H11NO3/c1-7(12)11-9-5-3-4-6-10(9)14-8(2)13/h3-6H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7264 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.94785	SlogP: 1.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0730953	Sterimol/B1: 2.55159	Sterimol/B2: 3.16363	Sterimol/B3: 4.32868
Sterimol/B4: 6.42164	Sterimol/L: 11.0604

Surface and Volume Properties
Accessible surface: 399.538	Positive charged surface: 231.158	Negative charged surface: 168.379	Volume: 185.375
Hydrophobic surface: 321.536	Hydrophilic surface: 78.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.