MMsINC Database Search


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MMsINC code: MMs02632050

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(C)C)c1ccccc1C(=O)N

InChI:

InChI=1/C10H13NO2/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7825 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.3418	SlogP: 1.5727	Reactive groups: 0

Topological Properties
Globularity: 0.0819508	Sterimol/B1: 2.21539	Sterimol/B2: 4.26848	Sterimol/B3: 4.46301
Sterimol/B4: 5.02108	Sterimol/L: 10.6689

Surface and Volume Properties
Accessible surface: 385.664	Positive charged surface: 250.065	Negative charged surface: 135.599	Volume: 181.375
Hydrophobic surface: 247.236	Hydrophilic surface: 138.428

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.