MMsINC Database Search


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MMsINC code: MMs03620722

Type: Ionized
Formula: C₁₉H₁₉O₄-

SMILES:

O(C)c1ccc(cc1COc1cc(ccc1)CC)\C=C\C(=O)[O-]

InChI:

InChI=1/C19H20O4/c1-3-14-5-4-6-17(12-14)23-13-16-11-15(8-10-19(20)21)7-9-18(16)22-2/h4-12H,3,13H2,1-2H3,(H,20,21)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5585 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -4.97835	SlogP: 2.86607	Reactive groups: 0

Topological Properties
Globularity: 0.0305464	Sterimol/B1: 2.06971	Sterimol/B2: 3.92734	Sterimol/B3: 5.01116
Sterimol/B4: 8.43226	Sterimol/L: 15.1093

Surface and Volume Properties
Accessible surface: 608.603	Positive charged surface: 374.71	Negative charged surface: 233.893	Volume: 313.625
Hydrophobic surface: 471.254	Hydrophilic surface: 137.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03620721
PUBCHEM-ZINC06225696