MMsINC Database Search


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MMsINC code: MMs02543344

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1ccccc1N)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6744 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.14191	SlogP: 1.834	Reactive groups: 0

Topological Properties
Globularity: 0.0645696	Sterimol/B1: 2.1958	Sterimol/B2: 3.50544	Sterimol/B3: 4.31924
Sterimol/B4: 5.0495	Sterimol/L: 12.2809

Surface and Volume Properties
Accessible surface: 398.074	Positive charged surface: 258.19	Negative charged surface: 139.883	Volume: 183.375
Hydrophobic surface: 283.628	Hydrophilic surface: 114.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.