MMsINC Database Search


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MMsINC code: MMs02600380

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OC(=O)c2ccc(cc2)C)=C1c1ccccc1

InChI:

InChI=1/C25H20O4/c1-3-17-11-14-21-20(15-17)22(26)24(23(28-21)18-7-5-4-6-8-18)29-25(27)19-12-9-16(2)10-13-19/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.793 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -8.16164	SlogP: 5.35829	Reactive groups: 1

Topological Properties
Globularity: 0.0588019	Sterimol/B1: 2.64824	Sterimol/B2: 3.05192	Sterimol/B3: 4.91073
Sterimol/B4: 8.42341	Sterimol/L: 18.3848

Surface and Volume Properties
Accessible surface: 668.656	Positive charged surface: 383.366	Negative charged surface: 285.29	Volume: 374.5
Hydrophobic surface: 587.276	Hydrophilic surface: 81.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.