MMsINC Database Search


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MMsINC code: MMs00836730

Type: Ionized
Formula: C₁₈H₁₉O₄-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1OC)CCC

InChI:

InChI=1/C18H20O4/c1-3-4-13-7-10-16(17(11-13)21-2)22-12-14-5-8-15(9-6-14)18(19)20/h5-11H,3-4,12H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3212 kcal/mol

Physical Properties
Molecular Weight: 299.346 g/mol	logS: -4.98775	SlogP: 2.85657	Reactive groups: 0

Topological Properties
Globularity: 0.0215847	Sterimol/B1: 2.45663	Sterimol/B2: 3.3455	Sterimol/B3: 3.39975
Sterimol/B4: 6.47582	Sterimol/L: 18.9473

Surface and Volume Properties
Accessible surface: 587.044	Positive charged surface: 373.336	Negative charged surface: 213.708	Volume: 300.375
Hydrophobic surface: 466.811	Hydrophilic surface: 120.233

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:

MMs00836729
CHEMDIV-ZINC00185891