MMsINC Database Search


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MMsINC code: MMs02561011

Type: Neutral
Formula: C₂₄H₂₀O₄

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(OCC)cc(OCc1ccccc1)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.24 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -6.74436	SlogP: 5.5469	Reactive groups: 1

Topological Properties
Globularity: 0.0332339	Sterimol/B1: 2.12876	Sterimol/B2: 3.61606	Sterimol/B3: 3.61926
Sterimol/B4: 12.1775	Sterimol/L: 18.7657

Surface and Volume Properties
Accessible surface: 681.035	Positive charged surface: 397.002	Negative charged surface: 284.033	Volume: 364
Hydrophobic surface: 608.732	Hydrophilic surface: 72.303

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.