MMsINC Database Search


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MMsINC code: MMs02133067

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4398 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.29913	SlogP: 2.4322	Reactive groups: 0

Topological Properties
Globularity: 0.0699483	Sterimol/B1: 2.14769	Sterimol/B2: 2.81818	Sterimol/B3: 4.42484
Sterimol/B4: 6.47207	Sterimol/L: 13.0773

Surface and Volume Properties
Accessible surface: 427.427	Positive charged surface: 275.963	Negative charged surface: 151.464	Volume: 201.125
Hydrophobic surface: 327.895	Hydrophilic surface: 99.532

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.