MMsINC Database Search


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MMsINC code: MMs02874700

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

OCCCc1ccccc1-c1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C18H20O3/c19-13-5-8-14-6-1-3-9-16(14)17-10-4-2-7-15(17)11-12-18(20)21/h1-4,6-7,9-10,19H,5,8,11-13H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5379 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -4.01876	SlogP: 1.96094	Reactive groups: 0

Topological Properties
Globularity: 0.333395	Sterimol/B1: 2.55944	Sterimol/B2: 3.31429	Sterimol/B3: 5.45379
Sterimol/B4: 9.57587	Sterimol/L: 13.0098

Surface and Volume Properties
Accessible surface: 523.683	Positive charged surface: 312.398	Negative charged surface: 210.759	Volume: 291.375
Hydrophobic surface: 378.186	Hydrophilic surface: 145.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02874699
PUBCHEM-ZINC02135213