MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02348510

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O=C(C)c1ccccc1NC(=O)C

InChI:

InChI=1/C10H11NO2/c1-7(12)9-5-3-4-6-10(9)11-8(2)13/h3-6H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7435 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.9066	SlogP: 1.8476	Reactive groups: 0

Topological Properties
Globularity: 0.0401127	Sterimol/B1: 2.44009	Sterimol/B2: 2.55226	Sterimol/B3: 2.56311
Sterimol/B4: 7.50825	Sterimol/L: 10.7344

Surface and Volume Properties
Accessible surface: 382.246	Positive charged surface: 226.694	Negative charged surface: 155.552	Volume: 176.125
Hydrophobic surface: 307.247	Hydrophilic surface: 74.999

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.