MMsINC Database Search


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MMsINC code: MMs01075015

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)N)C

InChI:

InChI=1/C9H9NO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4868 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -2.01873	SlogP: 0.5721	Reactive groups: 0

Topological Properties
Globularity: 0.00754845	Sterimol/B1: 2.37511	Sterimol/B2: 2.37528	Sterimol/B3: 2.77687
Sterimol/B4: 4.57322	Sterimol/L: 12.767

Surface and Volume Properties
Accessible surface: 372.739	Positive charged surface: 238.582	Negative charged surface: 134.157	Volume: 164.875
Hydrophobic surface: 226.316	Hydrophilic surface: 146.423

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.