MMsINC Database Search


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MMsINC code: MMs03258411

Type: Neutral
Formula: C₂₄H₂₆O₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H26O4/c1-14(2)17-6-8-18(9-7-17)24(26)27-13-19-11-23(25)28-22-10-16(5)20(15(3)4)12-21(19)22/h6-12,14-15H,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.937 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -8.4393	SlogP: 5.40122	Reactive groups: 0

Topological Properties
Globularity: 0.0263964	Sterimol/B1: 3.59273	Sterimol/B2: 3.66541	Sterimol/B3: 5.02082
Sterimol/B4: 5.82838	Sterimol/L: 19.3875

Surface and Volume Properties
Accessible surface: 678.899	Positive charged surface: 403.408	Negative charged surface: 275.491	Volume: 385.5
Hydrophobic surface: 491.113	Hydrophilic surface: 187.786

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.