MMsINC Database Search


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MMsINC code: MMs00745330

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O(CCOCCOc1ccc(cc1)C(C)(C)C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C22H28O5/c1-22(2,3)18-6-8-19(9-7-18)26-13-11-25-12-14-27-20-10-5-17(16-23)15-21(20)24-4/h5-10,15-16H,11-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.199 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -5.49869	SlogP: 4.2796	Reactive groups: 1

Topological Properties
Globularity: 0.0902459	Sterimol/B1: 3.36753	Sterimol/B2: 4.56156	Sterimol/B3: 6.00919
Sterimol/B4: 6.19662	Sterimol/L: 19.4495

Surface and Volume Properties
Accessible surface: 717.067	Positive charged surface: 520.966	Negative charged surface: 196.1	Volume: 377
Hydrophobic surface: 582.112	Hydrophilic surface: 134.955

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.