MMsINC Database Search


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MMsINC code: MMs00996435

Type: Ionized
Formula: C₁₆H₁₈NO₂-

SMILES:

O=C([O-])c1[nH]c(-c2ccccc2)c(c1)CCCCC

InChI:

InChI=1/C16H19NO2/c1-2-3-5-10-13-11-14(16(18)19)17-15(13)12-8-6-4-7-9-12/h4,6-9,11,17H,2-3,5,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5152 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -4.8274	SlogP: 2.77787	Reactive groups: 0

Topological Properties
Globularity: 0.128358	Sterimol/B1: 3.23328	Sterimol/B2: 4.00991	Sterimol/B3: 6.35732
Sterimol/B4: 6.50478	Sterimol/L: 14.1145

Surface and Volume Properties
Accessible surface: 527.757	Positive charged surface: 319.483	Negative charged surface: 208.274	Volume: 266.25
Hydrophobic surface: 386.331	Hydrophilic surface: 141.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00996434
CHEMDIV-ZINC05503123