MMsINC Database Search


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MMsINC code: MMs00002297

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2C(C)C)CC

InChI:

InChI=1/C14H17NO2/c1-4-17-14(16)12-8-10-6-5-7-11(9(2)3)13(10)15-12/h5-9,15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5314 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.72755	SlogP: 3.468	Reactive groups: 0

Topological Properties
Globularity: 0.0566373	Sterimol/B1: 2.98379	Sterimol/B2: 3.62401	Sterimol/B3: 3.62422
Sterimol/B4: 6.90309	Sterimol/L: 13.5858

Surface and Volume Properties
Accessible surface: 481.997	Positive charged surface: 309.406	Negative charged surface: 167.237	Volume: 238.75
Hydrophobic surface: 356.565	Hydrophilic surface: 125.432

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.