MMsINC Database Search


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MMsINC code: MMs01674438

Type: Neutral
Formula: C₂₄H₂₅NO₆

SMILES:

O1c2cc(OCC(=O)Nc3ccc(OC)cc3OC)ccc2C2=C(CCCCC2)C1=O

InChI:

InChI=1/C24H25NO6/c1-28-15-9-11-20(22(12-15)29-2)25-23(26)14-30-16-8-10-18-17-6-4-3-5-7-19(17)24(27)31-21(18)13-16/h8-13H,3-7,14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.17 kcal/mol

Physical Properties
Molecular Weight: 423.465 g/mol	logS: -6.70954	SlogP: 4.358	Reactive groups: 0

Topological Properties
Globularity: 0.0131088	Sterimol/B1: 2.73809	Sterimol/B2: 2.7463	Sterimol/B3: 3.35298
Sterimol/B4: 8.1948	Sterimol/L: 22.3098

Surface and Volume Properties
Accessible surface: 705.368	Positive charged surface: 498.815	Negative charged surface: 206.553	Volume: 394.125
Hydrophobic surface: 581.195	Hydrophilic surface: 124.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.