MMsINC Database Search


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MMsINC code: MMs02997448

Type: Ionized
Formula: C₂₀H₃₁O₃-

SMILES:

O(CCCC(=O)[O-])c1cc(ccc1CC(C)(C)C)CC(C)(C)C

InChI:

InChI=1/C20H32O3/c1-19(2,3)13-15-9-10-16(14-20(4,5)6)17(12-15)23-11-7-8-18(21)22/h9-10,12H,7-8,11,13-14H2,1-6H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5944 kcal/mol

Physical Properties
Molecular Weight: 319.465 g/mol	logS: -6.53139	SlogP: 3.77264	Reactive groups: 0

Topological Properties
Globularity: 0.114643	Sterimol/B1: 2.47341	Sterimol/B2: 4.58657	Sterimol/B3: 6.5282
Sterimol/B4: 7.26121	Sterimol/L: 14.571

Surface and Volume Properties
Accessible surface: 613.083	Positive charged surface: 411.837	Negative charged surface: 201.246	Volume: 353.25
Hydrophobic surface: 428.66	Hydrophilic surface: 184.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02997447
PUBCHEM-ZINC03124340