MMsINC Database Search


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MMsINC code: MMs02663651

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1cc(NC(=O)C(C)C)ccc1C

InChI:

InChI=1/C11H15NO2/c1-7(2)11(14)12-9-5-4-8(3)10(13)6-9/h4-7,13H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1694 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.79639	SlogP: 2.29512	Reactive groups: 0

Topological Properties
Globularity: 0.0315098	Sterimol/B1: 2.60625	Sterimol/B2: 3.16889	Sterimol/B3: 3.1975
Sterimol/B4: 4.44347	Sterimol/L: 13.2736

Surface and Volume Properties
Accessible surface: 423.435	Positive charged surface: 277.3	Negative charged surface: 146.135	Volume: 199.375
Hydrophobic surface: 307.245	Hydrophilic surface: 116.19

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.