MMsINC Database Search


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MMsINC code: MMs02579410

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)c2ccc(cc2)C)=C1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.159 kcal/mol

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

Topological Properties
Globularity: 0.0914851	Sterimol/B1: 2.30476	Sterimol/B2: 3.48288	Sterimol/B3: 4.38505
Sterimol/B4: 11.0133	Sterimol/L: 17.9348

Surface and Volume Properties
Accessible surface: 670.738	Positive charged surface: 378.96	Negative charged surface: 291.778	Volume: 375.125
Hydrophobic surface: 606.277	Hydrophilic surface: 64.461

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.