MMsINC Database Search


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MMsINC code: MMs02339265

Type: Ionized
Formula: C₁₉H₂₁O₄-

SMILES:

O(C)c1ccc(cc1)C(C(C(=O)[O-])c1ccc(OC)cc1)CC

InChI:

InChI=1/C19H22O4/c1-4-17(13-5-9-15(22-2)10-6-13)18(19(20)21)14-7-11-16(23-3)12-8-14/h5-12,17-18H,4H2,1-3H3,(H,20,21)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9426 kcal/mol

Physical Properties
Molecular Weight: 313.373 g/mol	logS: -4.51133	SlogP: 2.7311	Reactive groups: 0

Topological Properties
Globularity: 0.192046	Sterimol/B1: 2.89472	Sterimol/B2: 3.06819	Sterimol/B3: 5.17573
Sterimol/B4: 9.51176	Sterimol/L: 13.4653

Surface and Volume Properties
Accessible surface: 569.709	Positive charged surface: 392.521	Negative charged surface: 177.187	Volume: 315.625
Hydrophobic surface: 458.973	Hydrophilic surface: 110.736

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

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:

MMs02339264
NCID-ZINC01712567