MMsINC Database Search


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MMsINC code: MMs02673845

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)C(C)c1ccc(cc1)C#N)CC

InChI:

InChI=1/C12H13NO2/c1-3-15-12(14)9(2)11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.097 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.70799	SlogP: 2.22488	Reactive groups: 0

Topological Properties
Globularity: 0.106387	Sterimol/B1: 3.00612	Sterimol/B2: 3.19283	Sterimol/B3: 3.71871
Sterimol/B4: 4.67099	Sterimol/L: 15.1138

Surface and Volume Properties
Accessible surface: 444.126	Positive charged surface: 273.732	Negative charged surface: 170.395	Volume: 207.625
Hydrophobic surface: 293.468	Hydrophilic surface: 150.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.