MMsINC Database Search


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MMsINC code: MMs01875875

Type: Neutral
Formula: C₂₄H₂₀O₄

SMILES:

O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OC\C=C\c1ccccc1)c2C

InChI:

InChI=1/C24H20O4/c1-16-22(27-14-6-9-17-7-4-3-5-8-17)13-12-20-19-11-10-18(26-2)15-21(19)24(25)28-23(16)20/h3-13,15H,14H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.881 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -7.22651	SlogP: 5.29542	Reactive groups: 0

Topological Properties
Globularity: 0.0110219	Sterimol/B1: 2.30349	Sterimol/B2: 2.3811	Sterimol/B3: 3.4633
Sterimol/B4: 6.7799	Sterimol/L: 22.6369

Surface and Volume Properties
Accessible surface: 659.077	Positive charged surface: 392.93	Negative charged surface: 256.165	Volume: 361.375
Hydrophobic surface: 578.186	Hydrophilic surface: 80.891

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.