MMsINC Database Search


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MMsINC code: MMs02261236

Type: Neutral
Formula: C₂₆H₂₆O₄

SMILES:

O(C(=O)C)c1c(cc(OC(=O)C)cc1-c1ccc(cc1C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C26H26O4/c1-15-7-9-22(17(3)11-15)24-13-21(29-19(5)27)14-25(26(24)30-20(6)28)23-10-8-16(2)12-18(23)4/h7-14H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.944 kcal/mol

Physical Properties
Molecular Weight: 402.49 g/mol	logS: -8.84036	SlogP: 6.10488	Reactive groups: 0

Topological Properties
Globularity: 0.157207	Sterimol/B1: 2.93414	Sterimol/B2: 4.02648	Sterimol/B3: 4.52073
Sterimol/B4: 10.8987	Sterimol/L: 16.8357

Surface and Volume Properties
Accessible surface: 688.925	Positive charged surface: 426.123	Negative charged surface: 261.462	Volume: 407.25
Hydrophobic surface: 627.72	Hydrophilic surface: 61.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.