MMsINC Database Search


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MMsINC code: MMs03218960

Type: Neutral
Formula: C₂₄H₁₈O₄

SMILES:

O(C(=O)C)C1c2c3c4c(cccc4ccc3c3c(c2)cccc3)C1OC(=O)C

InChI:

InChI=1/C24H18O4/c1-13(25)27-23-19-9-5-7-15-10-11-18-17-8-4-3-6-16(17)12-20(22(18)21(15)19)24(23)28-14(2)26/h3-12,23-24H,1-2H3/t23-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.842 kcal/mol

Physical Properties
Molecular Weight: 370.404 g/mol	logS: -7.94554	SlogP: 5.5592	Reactive groups: 0

Topological Properties
Globularity: 0.150402	Sterimol/B1: 2.96912	Sterimol/B2: 4.79914	Sterimol/B3: 5.96863
Sterimol/B4: 6.96623	Sterimol/L: 15.7714

Surface and Volume Properties
Accessible surface: 601.963	Positive charged surface: 313.466	Negative charged surface: 259.114	Volume: 347.5
Hydrophobic surface: 539.648	Hydrophilic surface: 62.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.