MMsINC Database Search


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MMsINC code: MMs01001021

Type: Neutral
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(cc(cc2)C)C(c2c1cccc2)C(C(=O)c1ccc(cc1)C)C(=O)C

InChI:

InChI=1/C25H22O3/c1-15-8-11-18(12-9-15)25(27)23(17(3)26)24-19-6-4-5-7-21(19)28-22-13-10-16(2)14-20(22)24/h4-14,23-24H,1-3H3/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.903 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -6.7536	SlogP: 5.62914	Reactive groups: 0

Topological Properties
Globularity: 0.132058	Sterimol/B1: 2.83939	Sterimol/B2: 3.93417	Sterimol/B3: 5.23708
Sterimol/B4: 8.26503	Sterimol/L: 16.0336

Surface and Volume Properties
Accessible surface: 611.21	Positive charged surface: 344.545	Negative charged surface: 266.665	Volume: 366.875
Hydrophobic surface: 573.222	Hydrophilic surface: 37.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01001022 CHEMDIV-ZINC06721459	MMs01001023 CHEMDIV-ZINC06721459	MMs01001024 CHEMDIV-ZINC06721459
MMs01001025 CHEMDIV-ZINC06721459