MMsINC Database Search


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MMsINC code: MMs02598221

Type: Neutral
Formula: C₂₅H₂₂O₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)c1ccccc1C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C25H22O4/c1-17-8-12-20(16-18(17)2)25(27)29-24-7-5-4-6-22(24)23(26)15-11-19-9-13-21(28-3)14-10-19/h4-16H,1-3H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.951 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -7.07579	SlogP: 5.42734	Reactive groups: 1

Topological Properties
Globularity: 0.0429719	Sterimol/B1: 3.07789	Sterimol/B2: 3.26494	Sterimol/B3: 5.09971
Sterimol/B4: 9.91126	Sterimol/L: 20.2069

Surface and Volume Properties
Accessible surface: 695.484	Positive charged surface: 403.144	Negative charged surface: 292.34	Volume: 383.375
Hydrophobic surface: 641.426	Hydrophilic surface: 54.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.