MMsINC Database Search


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MMsINC code: MMs02377440

Type: Neutral
Formula: C₁₆H₁₉NO₃

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)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6566 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.04973	SlogP: 3.52217	Reactive groups: 0

Topological Properties
Globularity: 0.232036	Sterimol/B1: 2.06854	Sterimol/B2: 2.90378	Sterimol/B3: 5.09739
Sterimol/B4: 7.51559	Sterimol/L: 13.4533

Surface and Volume Properties
Accessible surface: 496.292	Positive charged surface: 328.917	Negative charged surface: 162.549	Volume: 266.5
Hydrophobic surface: 371.649	Hydrophilic surface: 124.643

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02377441
NCID-ZINC02008408