MMsINC Database Search


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MMsINC code: MMs02906400

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C22H28O5/c1-4-6-15-26-20-13-7-17(16-21(20)25-5-2)8-14-22(23)27-19-11-9-18(24-3)10-12-19/h7,9-13,16H,4-6,8,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8558 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -4.96488	SlogP: 4.81097	Reactive groups: 0

Topological Properties
Globularity: 0.0169046	Sterimol/B1: 2.46507	Sterimol/B2: 2.82778	Sterimol/B3: 3.76343
Sterimol/B4: 8.75201	Sterimol/L: 23.8317

Surface and Volume Properties
Accessible surface: 738.345	Positive charged surface: 528.754	Negative charged surface: 209.592	Volume: 382.75
Hydrophobic surface: 640.236	Hydrophilic surface: 98.109

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.