MMsINC Database Search


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MMsINC code: MMs02821612

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)NC)c1ccccc1CC

InChI:

InChI=1/C10H13NO2/c1-3-8-6-4-5-7-9(8)13-10(12)11-2/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8512 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.24795	SlogP: 1.96717	Reactive groups: 0

Topological Properties
Globularity: 0.114378	Sterimol/B1: 2.37863	Sterimol/B2: 2.44593	Sterimol/B3: 3.5754
Sterimol/B4: 7.13005	Sterimol/L: 12.0943

Surface and Volume Properties
Accessible surface: 394.443	Positive charged surface: 273.077	Negative charged surface: 121.367	Volume: 183.875
Hydrophobic surface: 315.178	Hydrophilic surface: 79.265

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.