MMsINC Database Search


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MMsINC code: MMs02565606

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)c2ccccc2)=C1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.112 kcal/mol

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

Topological Properties
Globularity: 0.0826057	Sterimol/B1: 2.42107	Sterimol/B2: 4.0402	Sterimol/B3: 4.07578
Sterimol/B4: 10.0426	Sterimol/L: 17.9563

Surface and Volume Properties
Accessible surface: 676.86	Positive charged surface: 382.821	Negative charged surface: 294.04	Volume: 375
Hydrophobic surface: 608.878	Hydrophilic surface: 67.982

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.