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MMsINC code: MMs02212621

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O1CCc2c([nH]c3c2cccc3)C1(CCC)CC(=O)[O-]

InChI:

InChI=1/C16H19NO3/c1-2-8-16(10-14(18)19)15-12(7-9-20-16)11-5-3-4-6-13(11)17-15/h3-6,17H,2,7-10H2,1H3,(H,18,19)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0766 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -3.31018	SlogP: 2.18747	Reactive groups: 0

Topological Properties
Globularity: 0.154403	Sterimol/B1: 2.21071	Sterimol/B2: 4.85141	Sterimol/B3: 4.86995
Sterimol/B4: 5.86146	Sterimol/L: 14.0837

Surface and Volume Properties
Accessible surface: 491.963	Positive charged surface: 307.332	Negative charged surface: 178.879	Volume: 266
Hydrophobic surface: 386.677	Hydrophilic surface: 105.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02212620
NCID-ZINC00000662