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MMsINC code: MMs03070366

Type: Neutral
Formula: C₂₄H₂₇NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.912 kcal/mol

Physical Properties
Molecular Weight: 409.482 g/mol	logS: -5.72311	SlogP: 5.19067	Reactive groups: 0

Topological Properties
Globularity: 0.0664844	Sterimol/B1: 2.3764	Sterimol/B2: 2.53894	Sterimol/B3: 5.10741
Sterimol/B4: 8.22062	Sterimol/L: 18.803

Surface and Volume Properties
Accessible surface: 700.745	Positive charged surface: 509.806	Negative charged surface: 187.501	Volume: 393.625
Hydrophobic surface: 572.925	Hydrophilic surface: 127.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs03070367
PUBCHEM-ZINC03752646