MMsINC Database Search


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MMsINC code: MMs02369524

Type: Neutral
Formula: C₂₄H₂₂O₄

SMILES:

O(CCO)c1ccc2c(cccc2)c1-c1c2c(ccc1OCCO)cccc2

InChI:

InChI=1/C24H22O4/c25-13-15-27-21-11-9-17-5-1-3-7-19(17)23(21)24-20-8-4-2-6-18(20)10-12-22(24)28-16-14-26/h1-12,25-26H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.167 kcal/mol

Physical Properties
Molecular Weight: 374.436 g/mol	logS: -7.2627	SlogP: 4.4022	Reactive groups: 0

Topological Properties
Globularity: 0.791149	Sterimol/B1: 2.17851	Sterimol/B2: 4.50126	Sterimol/B3: 5.94246
Sterimol/B4: 8.28386	Sterimol/L: 12.2098

Surface and Volume Properties
Accessible surface: 647.141	Positive charged surface: 428.944	Negative charged surface: 208.477	Volume: 366.5
Hydrophobic surface: 549.976	Hydrophilic surface: 97.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.