MMsINC Database Search


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MMsINC code: MMs00751996

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O(C(=O)CC)c1ccc2c(cccc2)c1-c1c2c(ccc1OC(=O)CC)cccc2

InChI:

InChI=1/C26H22O4/c1-3-23(27)29-21-15-13-17-9-5-7-11-19(17)25(21)26-20-12-8-6-10-18(20)14-16-22(26)30-24(28)4-2/h5-16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.379 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.6776	SlogP: 6.2908	Reactive groups: 0

Topological Properties
Globularity: 0.509691	Sterimol/B1: 2.08867	Sterimol/B2: 4.80209	Sterimol/B3: 5.58083
Sterimol/B4: 10.3688	Sterimol/L: 12.082

Surface and Volume Properties
Accessible surface: 634.735	Positive charged surface: 386.422	Negative charged surface: 240.894	Volume: 389.875
Hydrophobic surface: 562.891	Hydrophilic surface: 71.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.