MMsINC Database Search


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MMsINC code: MMs01001065

Type: Neutral
Formula: C₂₄H₂₀O₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(C(=O)c1cc(OC)ccc1)C(=O)C

InChI:

InChI=1/C24H20O4/c1-15(25)22(24(26)16-8-7-9-17(14-16)27-2)23-18-10-3-5-12-20(18)28-21-13-6-4-11-19(21)23/h3-14,22-23H,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.065 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -5.85614	SlogP: 5.0209	Reactive groups: 0

Topological Properties
Globularity: 0.118738	Sterimol/B1: 2.41646	Sterimol/B2: 4.03823	Sterimol/B3: 4.20052
Sterimol/B4: 9.92948	Sterimol/L: 16.9961

Surface and Volume Properties
Accessible surface: 602.579	Positive charged surface: 361.583	Negative charged surface: 240.996	Volume: 357.5
Hydrophobic surface: 553.46	Hydrophilic surface: 49.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01001069 CHEMDIV-ZINC06721471	MMs01001068 CHEMDIV-ZINC06721471	MMs01001066 CHEMDIV-ZINC06721471
MMs01001067 CHEMDIV-ZINC06721471