MMsINC Database Search


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MMsINC code: MMs00042923

Type: Ionized
Formula: C₁₆H₁₈NO₂-

SMILES:

O=C([O-])c1cc(n(c1C)-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C16H19NO2/c1-11-13(15(18)19)10-14(16(2,3)4)17(11)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5509 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -3.00791	SlogP: 2.44672	Reactive groups: 0

Topological Properties
Globularity: 0.218438	Sterimol/B1: 3.17082	Sterimol/B2: 3.41905	Sterimol/B3: 3.62939
Sterimol/B4: 7.97493	Sterimol/L: 12.0236

Surface and Volume Properties
Accessible surface: 473.194	Positive charged surface: 277.215	Negative charged surface: 195.979	Volume: 267
Hydrophobic surface: 337.365	Hydrophilic surface: 135.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00042922
APOLLO-ZINC00113685