MMsINC Database Search


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MMsINC code: MMs03840218

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC1c2c(CCC1NC(=O)C)cccc2

InChI:

InChI=1/C12H15NO2/c1-8(14)13-11-7-6-9-4-2-3-5-10(9)12(11)15/h2-5,11-12,15H,6-7H2,1H3,(H,13,14)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.529 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.72147	SlogP: 1.26637	Reactive groups: 0

Topological Properties
Globularity: 0.278465	Sterimol/B1: 2.17124	Sterimol/B2: 3.93228	Sterimol/B3: 4.60054
Sterimol/B4: 5.82499	Sterimol/L: 11.8826

Surface and Volume Properties
Accessible surface: 403.5	Positive charged surface: 254.406	Negative charged surface: 149.095	Volume: 204.375
Hydrophobic surface: 326.147	Hydrophilic surface: 77.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.