MMsINC Database Search


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MMsINC code: MMs00004933

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

Oc1ccc(cc1C(=O)N)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9817 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.58732	SlogP: 0.6937	Reactive groups: 0

Topological Properties
Globularity: 0.0158071	Sterimol/B1: 2.3519	Sterimol/B2: 2.39659	Sterimol/B3: 3.57104
Sterimol/B4: 4.99545	Sterimol/L: 11.2802

Surface and Volume Properties
Accessible surface: 354.713	Positive charged surface: 204.559	Negative charged surface: 150.155	Volume: 164.5
Hydrophobic surface: 176.598	Hydrophilic surface: 178.115

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.