MMsINC Database Search


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MMsINC code: MMs02814548

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(C)C)C(=O)CCn1c2c(cccc2)cc1

InChI:

InChI=1/C14H17NO2/c1-11(2)17-14(16)8-10-15-9-7-12-5-3-4-6-13(12)15/h3-7,9,11H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2189 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.5133	SlogP: 3.2494	Reactive groups: 1

Topological Properties
Globularity: 0.041574	Sterimol/B1: 2.53488	Sterimol/B2: 3.19103	Sterimol/B3: 3.88245
Sterimol/B4: 6.08893	Sterimol/L: 14.8286

Surface and Volume Properties
Accessible surface: 488.281	Positive charged surface: 301.02	Negative charged surface: 181.745	Volume: 242.375
Hydrophobic surface: 398.346	Hydrophilic surface: 89.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.