MMsINC Database Search


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MMsINC code: MMs00834274

Type: Ionized
Formula: C₁₆H₁₇O₅-

SMILES:

o1c(ccc1COc1ccc(cc1OC)CCC)C(=O)[O-]

InChI:

InChI=1/C16H18O5/c1-3-4-11-5-7-13(15(9-11)19-2)20-10-12-6-8-14(21-12)16(17)18/h5-9H,3-4,10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4642 kcal/mol

Physical Properties
Molecular Weight: 289.307 g/mol	logS: -4.89224	SlogP: 2.44957	Reactive groups: 0

Topological Properties
Globularity: 0.0361256	Sterimol/B1: 2.96562	Sterimol/B2: 3.44368	Sterimol/B3: 4.54057
Sterimol/B4: 4.73672	Sterimol/L: 18.2608

Surface and Volume Properties
Accessible surface: 552.068	Positive charged surface: 341.494	Negative charged surface: 210.574	Volume: 279.5
Hydrophobic surface: 409.201	Hydrophilic surface: 142.867

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:

MMs00834273
CHEMDIV-ZINC00133408