MMsINC Database Search


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MMsINC code: MMs02339703

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0327 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.99052	SlogP: 0.7108	Reactive groups: 0

Topological Properties
Globularity: 0.0292346	Sterimol/B1: 2.70217	Sterimol/B2: 3.00582	Sterimol/B3: 3.5441
Sterimol/B4: 5.21179	Sterimol/L: 12.3611

Surface and Volume Properties
Accessible surface: 373.392	Positive charged surface: 210.166	Negative charged surface: 163.225	Volume: 165.375
Hydrophobic surface: 226.177	Hydrophilic surface: 147.215

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.