MMsINC Database Search


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MMsINC code: MMs02567892

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCC(=O)c2ccccc2)=C1c1ccccc1

InChI:

InChI=1/C25H20O4/c1-16-13-20-22(14-17(16)2)29-24(19-11-7-4-8-12-19)25(23(20)27)28-15-21(26)18-9-5-3-6-10-18/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.406 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -7.68199	SlogP: 5.14684	Reactive groups: 1

Topological Properties
Globularity: 0.0733674	Sterimol/B1: 2.12166	Sterimol/B2: 3.55594	Sterimol/B3: 4.53218
Sterimol/B4: 9.21319	Sterimol/L: 17.9253

Surface and Volume Properties
Accessible surface: 660.545	Positive charged surface: 370.585	Negative charged surface: 289.96	Volume: 375.875
Hydrophobic surface: 593.428	Hydrophilic surface: 67.117

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.