MMsINC Database Search


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MMsINC code: MMs03258409

Type: Neutral
Formula: C₂₄H₂₀O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H20O4/c1-15(2)16-7-9-18(10-8-16)24(26)27-14-19-13-22(25)28-21-12-11-17-5-3-4-6-20(17)23(19)21/h3-13,15H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.554 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -8.3389	SlogP: 5.1226	Reactive groups: 0

Topological Properties
Globularity: 0.0234613	Sterimol/B1: 2.41771	Sterimol/B2: 4.81188	Sterimol/B3: 5.39232
Sterimol/B4: 5.60875	Sterimol/L: 18.6047

Surface and Volume Properties
Accessible surface: 639.331	Positive charged surface: 345.054	Negative charged surface: 284.693	Volume: 361.125
Hydrophobic surface: 496.135	Hydrophilic surface: 143.196

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.