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PUBCHEM-ZINC03752646

MMsINC code: MMs03070367

Type: Ionized
Formula: C₂₄H₂₆NO₅-

SMILES:

O(C1CCCCC1)c1cc2c([nH]c(-c3cc(OC)c(OC)cc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C24H27NO5/c1-28-21-11-8-15(12-22(21)29-2)24-19(14-23(26)27)18-13-17(9-10-20(18)25-24)30-16-6-4-3-5-7-16/h8-13,16,25H,3-7,14H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6348 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.474 g/mol	logS: -5.98356	SlogP: 3.85597	Reactive groups: 0

Topological Properties
Globularity: 0.0410996	Sterimol/B1: 2.6738	Sterimol/B2: 4.1682	Sterimol/B3: 4.5065
Sterimol/B4: 6.46424	Sterimol/L: 19.6135

Surface and Volume Properties
Accessible surface: 673.782	Positive charged surface: 484.757	Negative charged surface: 184.619	Volume: 397.25
Hydrophobic surface: 582.576	Hydrophilic surface: 91.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03070366
PUBCHEM-ZINC03752646