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MMsINC code: MMs03070364

Type: Neutral
Formula: C₂₄H₂₇NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4346 kcal/mol

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

Topological Properties
Globularity: 0.112506	Sterimol/B1: 2.38497	Sterimol/B2: 4.85166	Sterimol/B3: 6.00071
Sterimol/B4: 7.51597	Sterimol/L: 18.4494

Surface and Volume Properties
Accessible surface: 690.91	Positive charged surface: 503.335	Negative charged surface: 183.192	Volume: 396.75
Hydrophobic surface: 570.778	Hydrophilic surface: 120.132

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

MMs03070365
PUBCHEM-ZINC03752645