MMsINC Database Search


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MMsINC code: MMs02674736

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(CCC)c1ccccc1NC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4352 kcal/mol

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

Topological Properties
Globularity: 0.0351977	Sterimol/B1: 2.55999	Sterimol/B2: 2.57267	Sterimol/B3: 4.06118
Sterimol/B4: 6.41876	Sterimol/L: 12.6106

Surface and Volume Properties
Accessible surface: 442.64	Positive charged surface: 285.773	Negative charged surface: 156.867	Volume: 209
Hydrophobic surface: 353.251	Hydrophilic surface: 89.389

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.