MMsINC Database Search


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MMsINC code: MMs01888956

Type: Ionized
Formula: C₁₇H₂₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)C1CC(C)C(CC1)CCC

InChI:

InChI=1/C17H24O2/c1-3-4-13-5-10-16(11-12(13)2)14-6-8-15(9-7-14)17(18)19/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,18,19)/p-1/t12-,13+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7669 kcal/mol

Physical Properties
Molecular Weight: 259.369 g/mol	logS: -6.62359	SlogP: 3.37	Reactive groups: 0

Topological Properties
Globularity: 0.137505	Sterimol/B1: 2.16557	Sterimol/B2: 3.5445	Sterimol/B3: 4.26165
Sterimol/B4: 7.06299	Sterimol/L: 15.1169

Surface and Volume Properties
Accessible surface: 514.838	Positive charged surface: 329.68	Negative charged surface: 185.158	Volume: 281
Hydrophobic surface: 385.775	Hydrophilic surface: 129.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs01888955
IBS-ZINC04697377