MMsINC Database Search


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MMsINC code: MMs03427518

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(cccc2-c2ccccc2)C(O)=C(CC(C(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C25H20O4/c1-16(26)21(18-11-6-3-7-12-18)15-22-23(27)20-14-8-13-19(24(20)29-25(22)28)17-9-4-2-5-10-17/h2-14,21,27H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.202 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -6.80561	SlogP: 5.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0784106	Sterimol/B1: 1.969	Sterimol/B2: 4.37567	Sterimol/B3: 5.74198
Sterimol/B4: 6.20788	Sterimol/L: 17.6172

Surface and Volume Properties
Accessible surface: 643.46	Positive charged surface: 345.447	Negative charged surface: 293.871	Volume: 369.375
Hydrophobic surface: 567.128	Hydrophilic surface: 76.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.