MMsINC Database Search


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MMsINC code: MMs00867689

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O=C1c2c(N(CC)C1=O)cccc2

InChI:

InChI=1/C10H9NO2/c1-2-11-8-6-4-3-5-7(8)9(12)10(11)13/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9575 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.26194	SlogP: 1.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0719972	Sterimol/B1: 2.05815	Sterimol/B2: 3.38687	Sterimol/B3: 3.39289
Sterimol/B4: 5.8579	Sterimol/L: 10.7302

Surface and Volume Properties
Accessible surface: 355.545	Positive charged surface: 199.072	Negative charged surface: 156.473	Volume: 166.75
Hydrophobic surface: 240.697	Hydrophilic surface: 114.848

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.