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MMsINC code: MMs00834934

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1c(cccc1CC)CC

InChI:

InChI=1/C15H19NO3/c1-3-10-6-5-7-11(4-2)14(10)16-9-12(15(18)19)8-13(16)17/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4068 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.61544	SlogP: 2.24884	Reactive groups: 0

Topological Properties
Globularity: 0.175077	Sterimol/B1: 2.42947	Sterimol/B2: 3.11609	Sterimol/B3: 4.66826
Sterimol/B4: 8.74102	Sterimol/L: 13.442

Surface and Volume Properties
Accessible surface: 476.693	Positive charged surface: 291.034	Negative charged surface: 185.659	Volume: 258.5
Hydrophobic surface: 320.509	Hydrophilic surface: 156.184

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

MMs00834935
CHEMDIV-ZINC00151459