MMsINC Database Search


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MMsINC code: MMs02171792

Type: Neutral
Formula: C₂₅H₂₂O₄

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)\C(=C\c1ccccc1)\C(OCC)=O

InChI:

InChI=1/C25H22O4/c1-2-28-25(27)22(17-19-11-5-3-6-12-19)24(26)21-15-9-10-16-23(21)29-18-20-13-7-4-8-14-20/h3-17H,2,18H2,1H3/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.064 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -6.52676	SlogP: 5.3614	Reactive groups: 1

Topological Properties
Globularity: 0.261374	Sterimol/B1: 1.969	Sterimol/B2: 2.83365	Sterimol/B3: 7.11459
Sterimol/B4: 10.4561	Sterimol/L: 14.9596

Surface and Volume Properties
Accessible surface: 674.329	Positive charged surface: 395.32	Negative charged surface: 279.009	Volume: 382.625
Hydrophobic surface: 594.672	Hydrophilic surface: 79.657

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.