MMsINC Database Search


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MMsINC code: MMs00537634

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O=C1c2cc(ccc2N(C)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4558 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.40865	SlogP: 1.15412	Reactive groups: 0

Topological Properties
Globularity: 0.0220194	Sterimol/B1: 2.51212	Sterimol/B2: 2.5146	Sterimol/B3: 3.75927
Sterimol/B4: 5.08178	Sterimol/L: 11.0221

Surface and Volume Properties
Accessible surface: 362.809	Positive charged surface: 217.548	Negative charged surface: 145.261	Volume: 168.625
Hydrophobic surface: 266.489	Hydrophilic surface: 96.32

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.