MMsINC Database Search


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MMsINC code: MMs01001025

Type: Tautomer
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/h4-14,24,27H,1-3H3/b25-23-/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.668 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -6.85526	SlogP: 6.09934	Reactive groups: 1

Topological Properties
Globularity: 0.163092	Sterimol/B1: 3.34263	Sterimol/B2: 5.09735	Sterimol/B3: 5.63477
Sterimol/B4: 7.59901	Sterimol/L: 14.7907

Surface and Volume Properties
Accessible surface: 613.673	Positive charged surface: 344.587	Negative charged surface: 269.086	Volume: 368.75
Hydrophobic surface: 563.205	Hydrophilic surface: 50.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01001021
CHEMDIV-ZINC06721459