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MMsINC code: MMs00754467

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

OC(=O)C1CCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(14(16)17)13(9)15-12/h5-7,10,15H,2-4H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2479 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.10791	SlogP: 2.98079	Reactive groups: 0

Topological Properties
Globularity: 0.044023	Sterimol/B1: 2.4816	Sterimol/B2: 3.2744	Sterimol/B3: 3.8479
Sterimol/B4: 5.22597	Sterimol/L: 13.2935

Surface and Volume Properties
Accessible surface: 443.406	Positive charged surface: 288.234	Negative charged surface: 149.544	Volume: 224.5
Hydrophobic surface: 338.05	Hydrophilic surface: 105.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00754468
CHEMBRIDGE-ZINC03683849