MMsINC Database Search


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MMsINC code: MMs00454948

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C(C(C(=O)C)=CNc1ccccc1)C

InChI:

InChI=1/C12H13NO2/c1-9(14)12(10(2)15)8-13-11-6-4-3-5-7-11/h3-8,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6008 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.14092	SlogP: 2.1604	Reactive groups: 1

Topological Properties
Globularity: 0.0255365	Sterimol/B1: 2.41751	Sterimol/B2: 2.48641	Sterimol/B3: 3.83974
Sterimol/B4: 6.09058	Sterimol/L: 13.2779

Surface and Volume Properties
Accessible surface: 425.914	Positive charged surface: 220.071	Negative charged surface: 205.843	Volume: 205.875
Hydrophobic surface: 345.771	Hydrophilic surface: 80.143

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.