MMsINC Database Search


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MMsINC code: MMs00006561

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(CC)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C10H13NO2/c1-3-13-10-6-4-5-9(7-10)11-8(2)12/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)=41.9258 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.97192	SlogP: 2.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0224891	Sterimol/B1: 2.28209	Sterimol/B2: 2.43321	Sterimol/B3: 2.59353
Sterimol/B4: 5.61761	Sterimol/L: 14.2045

Surface and Volume Properties
Accessible surface: 405.798	Positive charged surface: 264.971	Negative charged surface: 140.827	Volume: 182.875
Hydrophobic surface: 322.269	Hydrophilic surface: 83.529

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.