MMsINC Database Search


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MMsINC code: MMs02243677

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O=C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C10H11NO2/c1-8(12)11-10(13)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6946 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.98715	SlogP: 0.89177	Reactive groups: 0

Topological Properties
Globularity: 0.0790514	Sterimol/B1: 3.23728	Sterimol/B2: 3.56799	Sterimol/B3: 3.6188
Sterimol/B4: 3.62044	Sterimol/L: 13.1892

Surface and Volume Properties
Accessible surface: 388.273	Positive charged surface: 235.013	Negative charged surface: 153.26	Volume: 174.5
Hydrophobic surface: 307.617	Hydrophilic surface: 80.656

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

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Ions/Tautomers related molecules: no related molecules available.