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PUBCHEM-ZINC03752643

MMsINC code: MMs03070361

Type: Ionized
Formula: C₂₄H₂₆NO₅-

SMILES:

O(C1CCCCC1)c1cc2c([nH]c(-c3cccc(OC)c3OC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C24H27NO5/c1-28-21-10-6-9-17(24(21)29-2)23-19(14-22(26)27)18-13-16(11-12-20(18)25-23)30-15-7-4-3-5-8-15/h6,9-13,15,25H,3-5,7-8,14H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5245 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: 0.0445008	Sterimol/B1: 3.49221	Sterimol/B2: 3.62601	Sterimol/B3: 4.51329
Sterimol/B4: 5.71473	Sterimol/L: 19.5019

Surface and Volume Properties
Accessible surface: 676.648	Positive charged surface: 482.494	Negative charged surface: 189.621	Volume: 398
Hydrophobic surface: 582.651	Hydrophilic surface: 93.997

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:

MMs03070360
PUBCHEM-ZINC03752643