MMsINC Database Search


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MMsINC code: MMs02377441

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3602 kcal/mol

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

Topological Properties
Globularity: 0.255439	Sterimol/B1: 2.16253	Sterimol/B2: 2.69366	Sterimol/B3: 5.32209
Sterimol/B4: 7.41313	Sterimol/L: 12.9317

Surface and Volume Properties
Accessible surface: 489.674	Positive charged surface: 306.866	Negative charged surface: 177.777	Volume: 265.5
Hydrophobic surface: 366.011	Hydrophilic surface: 123.663

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:

MMs02377440
NCID-ZINC02008408