MMsINC Database Search


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MMsINC code: MMs02818326

Type: Neutral
Formula: C₂₆H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)Cn1c2c(c3c1ccc(O)c3C(OC)=O)Cc1c(cccc1)C2=O

InChI:

InChI=1/C26H21NO5/c1-31-17-9-7-15(8-10-17)14-27-20-11-12-21(28)23(26(30)32-2)22(20)19-13-16-5-3-4-6-18(16)25(29)24(19)27/h3-12,28H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.457 kcal/mol

Physical Properties
Molecular Weight: 427.456 g/mol	logS: -5.79001	SlogP: 4.59197	Reactive groups: 0

Topological Properties
Globularity: 0.166313	Sterimol/B1: 2.37386	Sterimol/B2: 6.45008	Sterimol/B3: 6.62897
Sterimol/B4: 7.68793	Sterimol/L: 15.3932

Surface and Volume Properties
Accessible surface: 670.972	Positive charged surface: 416.656	Negative charged surface: 248.995	Volume: 399.5
Hydrophobic surface: 550.393	Hydrophilic surface: 120.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.