MMsINC Database Search


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MMsINC code: MMs02224208

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(C)C)C(=O)CCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4876 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.65432	SlogP: 3.05207	Reactive groups: 1

Topological Properties
Globularity: 0.0404036	Sterimol/B1: 2.5382	Sterimol/B2: 3.15162	Sterimol/B3: 3.87716
Sterimol/B4: 6.09417	Sterimol/L: 14.9567

Surface and Volume Properties
Accessible surface: 488.543	Positive charged surface: 309.805	Negative charged surface: 173.935	Volume: 240.875
Hydrophobic surface: 369.244	Hydrophilic surface: 119.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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.