MMsINC Database Search


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MMsINC code: MMs00519644

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1ccc(cc1)C(NC(=O)C)C

InChI:

InChI=1/C10H13NO2/c1-7(11-8(2)12)9-3-5-10(13)6-4-9/h3-7,13H,1-2H3,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6877 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.50363	SlogP: 1.6848	Reactive groups: 0

Topological Properties
Globularity: 0.121088	Sterimol/B1: 2.3116	Sterimol/B2: 2.33876	Sterimol/B3: 4.32401
Sterimol/B4: 5.35483	Sterimol/L: 12.5477

Surface and Volume Properties
Accessible surface: 396.459	Positive charged surface: 241.17	Negative charged surface: 155.289	Volume: 181.5
Hydrophobic surface: 279.054	Hydrophilic surface: 117.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.