MMsINC Database Search


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MMsINC code: MMs01443574

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C17H21NO3/c1-17(2,3)15(19)11-21-16(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18H,8-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3135 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -2.94392	SlogP: 3.25887	Reactive groups: 1

Topological Properties
Globularity: 0.0429811	Sterimol/B1: 2.28113	Sterimol/B2: 4.15026	Sterimol/B3: 4.83363
Sterimol/B4: 5.26723	Sterimol/L: 17.5312

Surface and Volume Properties
Accessible surface: 568.645	Positive charged surface: 352.655	Negative charged surface: 211.677	Volume: 293
Hydrophobic surface: 398.575	Hydrophilic surface: 170.07

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.