MMsINC Database Search


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MMsINC code: MMs02662798

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C)c1ccc(NC(=O)C2CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.109 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.94621	SlogP: 2.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0385428	Sterimol/B1: 2.92007	Sterimol/B2: 3.18246	Sterimol/B3: 3.54676
Sterimol/B4: 4.19737	Sterimol/L: 14.6301

Surface and Volume Properties
Accessible surface: 420.375	Positive charged surface: 281.307	Negative charged surface: 139.068	Volume: 193.875
Hydrophobic surface: 325.488	Hydrophilic surface: 94.887

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.