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MMsINC code: MMs00839337

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)c1c2CC(CCc2nc2c1cccc2)CC

InChI:

InChI=1/C16H17NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h3-6,10H,2,7-9H2,1H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4202 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.06207	SlogP: 3.44784	Reactive groups: 0

Topological Properties
Globularity: 0.042005	Sterimol/B1: 2.55047	Sterimol/B2: 3.58863	Sterimol/B3: 4.32987
Sterimol/B4: 5.51915	Sterimol/L: 14.6075

Surface and Volume Properties
Accessible surface: 474.648	Positive charged surface: 297.54	Negative charged surface: 171.976	Volume: 250.125
Hydrophobic surface: 354.288	Hydrophilic surface: 120.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00839338
CHEMDIV-ZINC00205027