MMsINC Database Search


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MMsINC code: MMs01730488

Type: Ionized
Formula: C₁₅H₁₅O₄-

SMILES:

o1c(ccc1COc1ccc(cc1)CCC)C(=O)[O-]

InChI:

InChI=1/C15H16O4/c1-2-3-11-4-6-12(7-5-11)18-10-13-8-9-14(19-13)15(16)17/h4-9H,2-3,10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0567 kcal/mol

Physical Properties
Molecular Weight: 259.281 g/mol	logS: -4.84186	SlogP: 2.44097	Reactive groups: 0

Topological Properties
Globularity: 0.0277447	Sterimol/B1: 2.4309	Sterimol/B2: 3.58982	Sterimol/B3: 3.70885
Sterimol/B4: 4.30923	Sterimol/L: 18.2

Surface and Volume Properties
Accessible surface: 530.021	Positive charged surface: 290.018	Negative charged surface: 240.002	Volume: 252.875
Hydrophobic surface: 394.707	Hydrophilic surface: 135.314

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:

MMs01730487
IBS-ZINC00133413