MMsINC Database Search


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MMsINC code: MMs03504608

Type: Ionized
Formula: C₁₉H₂₃O₂-

SMILES:

O=C([O-])\C=C/1\CCc2c(ccc(c2)C2CCCCC2)C\1C

InChI:

InChI=1/C19H24O2/c1-13-15(12-19(20)21)7-8-17-11-16(9-10-18(13)17)14-5-3-2-4-6-14/h9-14H,2-8H2,1H3,(H,20,21)/p-1/b15-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2732 kcal/mol

Physical Properties
Molecular Weight: 283.391 g/mol	logS: -6.66095	SlogP: 3.46027	Reactive groups: 0

Topological Properties
Globularity: 0.0949377	Sterimol/B1: 2.42666	Sterimol/B2: 2.44478	Sterimol/B3: 5.64472
Sterimol/B4: 5.87822	Sterimol/L: 16.3212

Surface and Volume Properties
Accessible surface: 535.497	Positive charged surface: 360.748	Negative charged surface: 174.749	Volume: 300.875
Hydrophobic surface: 422.951	Hydrophilic surface: 112.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03504607
PUBCHEM-ZINC06031939