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PUBCHEM-ZINC05332691

MMsINC code: MMs03242497

Type: Ionized
Formula: C₂₂H₂₃O₄-

SMILES:

O(C(=O)C1C(C(=O)[O-])C(CCC1c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C22H24O4/c1-2-26-22(25)20-18(16-11-7-4-8-12-16)14-13-17(19(20)21(23)24)15-9-5-3-6-10-15/h3-12,17-20H,2,13-14H2,1H3,(H,23,24)/p-1/t17-,18+,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5039 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.422 g/mol	logS: -4.68231	SlogP: 2.8932	Reactive groups: 0

Topological Properties
Globularity: 0.267007	Sterimol/B1: 2.32878	Sterimol/B2: 3.54758	Sterimol/B3: 5.53401
Sterimol/B4: 7.44803	Sterimol/L: 14.0644

Surface and Volume Properties
Accessible surface: 587.666	Positive charged surface: 350.562	Negative charged surface: 237.104	Volume: 351.75
Hydrophobic surface: 479.177	Hydrophilic surface: 108.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03242496
PUBCHEM-ZINC05332691