MMsINC Database Search


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MMsINC code: MMs00537635

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O=C1c2c(N(C)C1=O)c(ccc2)C

InChI:

InChI=1/C10H9NO2/c1-6-4-3-5-7-8(6)11(2)10(13)9(7)12/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4544 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.0952	SlogP: 1.15412	Reactive groups: 0

Topological Properties
Globularity: 0.0361498	Sterimol/B1: 2.13237	Sterimol/B2: 2.32635	Sterimol/B3: 2.50179
Sterimol/B4: 7.7244	Sterimol/L: 10.1695

Surface and Volume Properties
Accessible surface: 345.515	Positive charged surface: 200.39	Negative charged surface: 145.125	Volume: 164.125
Hydrophobic surface: 249.766	Hydrophilic surface: 95.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.