MMsINC Database Search


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MMsINC code: MMs02661518

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C12H15NO2/c1-3-4-12(15)13-11-7-5-10(6-8-11)9(2)14/h5-8H,3-4H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7142 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.62359	SlogP: 2.6278	Reactive groups: 0

Topological Properties
Globularity: 0.0212516	Sterimol/B1: 2.78846	Sterimol/B2: 2.82947	Sterimol/B3: 2.95305
Sterimol/B4: 4.93227	Sterimol/L: 14.9682

Surface and Volume Properties
Accessible surface: 450.028	Positive charged surface: 283.434	Negative charged surface: 166.594	Volume: 210.375
Hydrophobic surface: 340.702	Hydrophilic surface: 109.326

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.