MMsINC Database Search


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MMsINC code: MMs03007319

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O(NC(=O)c1ccccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3944 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -2.05846	SlogP: 0.8945	Reactive groups: 0

Topological Properties
Globularity: 0.00688131	Sterimol/B1: 2.09914	Sterimol/B2: 2.51218	Sterimol/B3: 3.81905
Sterimol/B4: 4.0529	Sterimol/L: 13.1787

Surface and Volume Properties
Accessible surface: 382.616	Positive charged surface: 197.877	Negative charged surface: 184.739	Volume: 166.625
Hydrophobic surface: 283.814	Hydrophilic surface: 98.802

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.