MMsINC Database Search


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MMsINC code: MMs02269536

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(C)(C)C)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H17NO2/c1-14(2,3)17-13(16)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,15H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6171 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.09961	SlogP: 3.05207	Reactive groups: 1

Topological Properties
Globularity: 0.0942997	Sterimol/B1: 2.22648	Sterimol/B2: 3.79644	Sterimol/B3: 4.87921
Sterimol/B4: 5.4757	Sterimol/L: 13.6616

Surface and Volume Properties
Accessible surface: 475.994	Positive charged surface: 299.412	Negative charged surface: 172.321	Volume: 236.75
Hydrophobic surface: 358.722	Hydrophilic surface: 117.272

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.