MMsINC Database Search


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MMsINC code: MMs02875116

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

OCCCc1cc(ccc1)-c1ccccc1CC(=O)C(=O)[O-]

InChI:

InChI=1/C18H18O4/c19-10-4-6-13-5-3-8-14(11-13)16-9-2-1-7-15(16)12-17(20)18(21)22/h1-3,5,7-9,11,19H,4,6,10,12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1986 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -4.46819	SlogP: 1.13994	Reactive groups: 0

Topological Properties
Globularity: 0.251583	Sterimol/B1: 2.73842	Sterimol/B2: 3.54037	Sterimol/B3: 6.70799
Sterimol/B4: 7.02137	Sterimol/L: 13.8601

Surface and Volume Properties
Accessible surface: 539.922	Positive charged surface: 309.478	Negative charged surface: 229.063	Volume: 291.375
Hydrophobic surface: 380.319	Hydrophilic surface: 159.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02875115
PUBCHEM-ZINC02135899