MMsINC Database Search


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MMsINC code: MMs03221961

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)C(N)(C(C)C)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-8(2)11(12,10(13)14)9-6-4-3-5-7-9/h3-8H,12H2,1-2H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7091 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.77639	SlogP: 1.8927	Reactive groups: 0

Topological Properties
Globularity: 0.320591	Sterimol/B1: 3.61057	Sterimol/B2: 3.83057	Sterimol/B3: 3.85595
Sterimol/B4: 5.51752	Sterimol/L: 11.0465

Surface and Volume Properties
Accessible surface: 384.636	Positive charged surface: 232.797	Negative charged surface: 151.839	Volume: 195.875
Hydrophobic surface: 243.186	Hydrophilic surface: 141.45

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03221962
PUBCHEM-ZINC05189426