MMsINC Database Search


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MMsINC code: MMs02990144

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1cc(NC(CC(=O)C)=C)ccc1

InChI:

InChI=1/C11H13NO2/c1-8(6-9(2)13)12-10-4-3-5-11(14)7-10/h3-5,7,12,14H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0272 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.6018	SlogP: 2.2969	Reactive groups: 1

Topological Properties
Globularity: 0.22548	Sterimol/B1: 2.31898	Sterimol/B2: 2.52873	Sterimol/B3: 4.61095
Sterimol/B4: 5.88057	Sterimol/L: 11.63

Surface and Volume Properties
Accessible surface: 416.36	Positive charged surface: 252.547	Negative charged surface: 163.814	Volume: 194.25
Hydrophobic surface: 283.314	Hydrophilic surface: 133.046

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.