MMsINC Database Search


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MMsINC code: MMs00256927

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O1c2cc(OCC(OCC)=O)c(cc2C2=C(CCC2)C1=O)CCCCCC

InChI:

InChI=1/C22H28O5/c1-3-5-6-7-9-15-12-18-16-10-8-11-17(16)22(24)27-20(18)13-19(15)26-14-21(23)25-4-2/h12-13H,3-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1478 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -7.05386	SlogP: 4.60777	Reactive groups: 1

Topological Properties
Globularity: 0.0471491	Sterimol/B1: 2.11714	Sterimol/B2: 2.23467	Sterimol/B3: 4.48002
Sterimol/B4: 13.1837	Sterimol/L: 16.9673

Surface and Volume Properties
Accessible surface: 700.67	Positive charged surface: 505.994	Negative charged surface: 194.676	Volume: 372.375
Hydrophobic surface: 553.791	Hydrophilic surface: 146.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.