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PUBCHEM-ZINC03752645

MMsINC code: MMs03070365

Type: Ionized
Formula: C₂₄H₂₆NO₅-

SMILES:

O(C1CCCCC1)c1cc2c([nH]c(-c3cc(OC)ccc3OC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C24H27NO5/c1-28-16-9-11-22(29-2)20(12-16)24-19(14-23(26)27)18-13-17(8-10-21(18)25-24)30-15-6-4-3-5-7-15/h8-13,15,25H,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)=83.1715 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: 0.052732	Sterimol/B1: 2.55404	Sterimol/B2: 3.22104	Sterimol/B3: 4.28034
Sterimol/B4: 8.31254	Sterimol/L: 18.3239

Surface and Volume Properties
Accessible surface: 679.62	Positive charged surface: 488.471	Negative charged surface: 186.102	Volume: 396.375
Hydrophobic surface: 580.829	Hydrophilic surface: 98.791

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:

MMs03070364
PUBCHEM-ZINC03752645