MMsINC Database Search


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MMsINC code: MMs02668401

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1ccc(cc1NC(=O)CC(C)C)C

InChI:

InChI=1/C12H17NO2/c1-8(2)6-12(15)13-10-7-9(3)4-5-11(10)14/h4-5,7-8,14H,6H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2046 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.93851	SlogP: 2.68522	Reactive groups: 0

Topological Properties
Globularity: 0.0373391	Sterimol/B1: 2.07648	Sterimol/B2: 2.8848	Sterimol/B3: 2.90856
Sterimol/B4: 7.20715	Sterimol/L: 13.4292

Surface and Volume Properties
Accessible surface: 448.454	Positive charged surface: 303.854	Negative charged surface: 144.601	Volume: 215.25
Hydrophobic surface: 327.947	Hydrophilic surface: 120.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.