MMsINC Database Search


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MMsINC code: MMs02232035

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(=C)c1ccccc1)C(=O)CN(C)C

InChI:

InChI=1/C12H15NO2/c1-10(11-7-5-4-6-8-11)15-12(14)9-13(2)3/h4-8H,1,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8074 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.13475	SlogP: 1.7621	Reactive groups: 1

Topological Properties
Globularity: 0.0786002	Sterimol/B1: 2.86822	Sterimol/B2: 3.43383	Sterimol/B3: 3.88487
Sterimol/B4: 6.11199	Sterimol/L: 13.059

Surface and Volume Properties
Accessible surface: 441.182	Positive charged surface: 298.56	Negative charged surface: 142.623	Volume: 212.25
Hydrophobic surface: 380.625	Hydrophilic surface: 60.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.