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MMsINC code: MMs03214814

Type: Ionized
Formula: C₁₄H₂₁O₂-

SMILES:

O=C([O-])C1(CC(=CCC1)CCC=C(C)C)C

InChI:

InChI=1/C14H22O2/c1-11(2)6-4-7-12-8-5-9-14(3,10-12)13(15)16/h6,8H,4-5,7,9-10H2,1-3H3,(H,15,16)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.574 kcal/mol

Physical Properties
Molecular Weight: 221.32 g/mol	logS: -2.92306	SlogP: 2.5993	Reactive groups: 0

Topological Properties
Globularity: 0.0914241	Sterimol/B1: 2.82193	Sterimol/B2: 3.03593	Sterimol/B3: 4.03036
Sterimol/B4: 5.86249	Sterimol/L: 14.557

Surface and Volume Properties
Accessible surface: 479.922	Positive charged surface: 311.1	Negative charged surface: 168.822	Volume: 244.375
Hydrophobic surface: 364.245	Hydrophilic surface: 115.677

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

search links for this molecule:

Parent related molecule:

MMs03214813
PUBCHEM-ZINC05158683