MMsINC Database Search


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MMsINC code: MMs01637577

Type: Neutral
Formula: C₁₉H₂₈O₅

SMILES:

o1c(C)c(cc1C)C(OCC(OC1CC(CCC1C(C)C)C)=O)=O

InChI:

InChI=1/C19H28O5/c1-11(2)15-7-6-12(3)8-17(15)24-18(20)10-22-19(21)16-9-13(4)23-14(16)5/h9,11-12,15,17H,6-8,10H2,1-5H3/t12-,15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5558 kcal/mol

Physical Properties
Molecular Weight: 336.428 g/mol	logS: -5.61878	SlogP: 4.05724	Reactive groups: 1

Topological Properties
Globularity: 0.114145	Sterimol/B1: 2.25074	Sterimol/B2: 3.85545	Sterimol/B3: 6.40624
Sterimol/B4: 6.54885	Sterimol/L: 16.5425

Surface and Volume Properties
Accessible surface: 617.774	Positive charged surface: 409.164	Negative charged surface: 208.61	Volume: 340.375
Hydrophobic surface: 501.305	Hydrophilic surface: 116.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.