MMsINC Database Search


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MMsINC code: MMs01427941

Type: Neutral
Formula: C₂₃H₂₂O₇

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)CCC(=O)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C23H22O7/c1-3-28-21-11-15(5-7-19(21)25)18(24)8-9-22(26)29-13-16-12-23(27)30-20-10-14(2)4-6-17(16)20/h4-7,10-12,25H,3,8-9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3729 kcal/mol

Physical Properties
Molecular Weight: 410.422 g/mol	logS: -5.54141	SlogP: 3.60802	Reactive groups: 1

Topological Properties
Globularity: 0.0049898	Sterimol/B1: 2.38871	Sterimol/B2: 2.5201	Sterimol/B3: 4.06261
Sterimol/B4: 7.17556	Sterimol/L: 23.1735

Surface and Volume Properties
Accessible surface: 719.219	Positive charged surface: 440.305	Negative charged surface: 278.914	Volume: 379.625
Hydrophobic surface: 508.555	Hydrophilic surface: 210.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.