MMsINC Database Search


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MMsINC code: MMs00929872

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

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

InChI:

InChI=1/C22H28O5/c1-4-5-6-7-9-15-12-18-16-10-8-11-17(16)22(24)27-20(18)13-19(15)26-14(2)21(23)25-3/h12-14H,4-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8645 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -7.05386	SlogP: 4.60617	Reactive groups: 0

Topological Properties
Globularity: 0.0743587	Sterimol/B1: 2.21228	Sterimol/B2: 2.62945	Sterimol/B3: 4.49102
Sterimol/B4: 12.4678	Sterimol/L: 16.6837

Surface and Volume Properties
Accessible surface: 689.085	Positive charged surface: 505.236	Negative charged surface: 183.849	Volume: 371.875
Hydrophobic surface: 550.327	Hydrophilic surface: 138.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.