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MMsINC code: MMs02875662

Type: Ionized
Formula: C₁₈H₁₇O₃-

SMILES:

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

InChI:

InChI=1/C18H18O3/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-17(19)18(20)21/h4-11H,2-3,12H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3898 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -5.93829	SlogP: 2.16754	Reactive groups: 0

Topological Properties
Globularity: 0.0419054	Sterimol/B1: 2.76612	Sterimol/B2: 3.60682	Sterimol/B3: 3.66709
Sterimol/B4: 4.00071	Sterimol/L: 18.7613

Surface and Volume Properties
Accessible surface: 557.294	Positive charged surface: 312.424	Negative charged surface: 240.418	Volume: 285
Hydrophobic surface: 405.346	Hydrophilic surface: 151.948

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:

MMs02875661
PUBCHEM-ZINC02136852