MMsINC Database Search


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MMsINC code: MMs02448423

Type: Ionized
Formula: C₁₇H₂₇O₂-

SMILES:

O=C([O-])CC\C=C(\CCC=1C(CCCC=1C)(C)C)/C

InChI:

InChI=1/C17H28O2/c1-13(7-5-9-16(18)19)10-11-15-14(2)8-6-12-17(15,3)4/h7H,5-6,8-12H2,1-4H3,(H,18,19)/p-1/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5852 kcal/mol

Physical Properties
Molecular Weight: 263.401 g/mol	logS: -4.9108	SlogP: 3.7696	Reactive groups: 0

Topological Properties
Globularity: 0.106474	Sterimol/B1: 2.22785	Sterimol/B2: 2.90549	Sterimol/B3: 3.94921
Sterimol/B4: 7.68048	Sterimol/L: 13.3062

Surface and Volume Properties
Accessible surface: 522.157	Positive charged surface: 351.977	Negative charged surface: 170.18	Volume: 297.75
Hydrophobic surface: 390.879	Hydrophilic surface: 131.278

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:

MMs02448422
NCID-ZINC05202850