MMsINC Database Search


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MMsINC code: MMs02215873

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C11H13NO2/c1-3-11(14)9-6-4-5-7-10(9)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3483 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.10837	SlogP: 2.2377	Reactive groups: 0

Topological Properties
Globularity: 0.0385497	Sterimol/B1: 2.42551	Sterimol/B2: 2.46303	Sterimol/B3: 2.67665
Sterimol/B4: 7.38491	Sterimol/L: 11.8696

Surface and Volume Properties
Accessible surface: 406.2	Positive charged surface: 253.949	Negative charged surface: 152.25	Volume: 193.875
Hydrophobic surface: 321.488	Hydrophilic surface: 84.712

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.