MMsINC Database Search


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MMsINC code: MMs01755859

Type: Neutral
Formula: C₂₃H₂₂O₇

SMILES:

O1C=C(C(=O)c2cc(CCC)c(OCC(OC)=O)cc12)c1cc2OCCOc2cc1

InChI:

InChI=1/C23H22O7/c1-3-4-15-9-16-20(11-19(15)30-13-22(24)26-2)29-12-17(23(16)25)14-5-6-18-21(10-14)28-8-7-27-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.697 kcal/mol

Physical Properties
Molecular Weight: 410.422 g/mol	logS: -6.15834	SlogP: 3.57827	Reactive groups: 1

Topological Properties
Globularity: 0.0300384	Sterimol/B1: 2.34624	Sterimol/B2: 2.61487	Sterimol/B3: 4.63865
Sterimol/B4: 9.51069	Sterimol/L: 21.0916

Surface and Volume Properties
Accessible surface: 704.704	Positive charged surface: 485.385	Negative charged surface: 219.319	Volume: 381.375
Hydrophobic surface: 583.232	Hydrophilic surface: 121.472

Pharmacophoric Properties
Hydrogen bond donors: 0	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.