MMsINC Database Search


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MMsINC code: MMs02774339

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OCC(=O)c1ccc(N3CCCC3)cc1)c2C

InChI:

InChI=1/C26H27NO4/c1-17-24(13-12-21-20-6-2-3-7-22(20)26(29)31-25(17)21)30-16-23(28)18-8-10-19(11-9-18)27-14-4-5-15-27/h8-13H,2-7,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.51 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -6.83664	SlogP: 5.10352	Reactive groups: 0

Topological Properties
Globularity: 0.0125093	Sterimol/B1: 1.969	Sterimol/B2: 3.21681	Sterimol/B3: 3.25884
Sterimol/B4: 8.64491	Sterimol/L: 21.6239

Surface and Volume Properties
Accessible surface: 699.333	Positive charged surface: 478.404	Negative charged surface: 220.929	Volume: 403.25
Hydrophobic surface: 595.559	Hydrophilic surface: 103.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.