MMsINC Database Search


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MMsINC code: MMs03727514

Type: Ionized
Formula: C₁₉H₂₃O₃-

SMILES:

O(C)c1cc2c(cc(cc2)CCCCC(CC(=O)[O-])C)cc1

InChI:

InChI=1/C19H24O3/c1-14(11-19(20)21)5-3-4-6-15-7-8-17-13-18(22-2)10-9-16(17)12-15/h7-10,12-14H,3-6,11H2,1-2H3,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3737 kcal/mol

Physical Properties
Molecular Weight: 299.39 g/mol	logS: -6.06248	SlogP: 3.33727	Reactive groups: 0

Topological Properties
Globularity: 0.0444919	Sterimol/B1: 2.59507	Sterimol/B2: 2.71368	Sterimol/B3: 4.66531
Sterimol/B4: 5.75212	Sterimol/L: 20.5951

Surface and Volume Properties
Accessible surface: 602.361	Positive charged surface: 386.878	Negative charged surface: 205.069	Volume: 315.125
Hydrophobic surface: 483.371	Hydrophilic surface: 118.99

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

MMs03727513
PUBCHEM-ZINC06437112