MMsINC Database Search


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MMsINC code: MMs03379402

Type: Neutral
Formula: C₁₉H₂₈O₅

SMILES:

O(C(=O)C1C(C)(C)C1C(O)C(O)(C)C)C1CC(=O)C(CC=C)=C1C

InChI:

InChI=1/C19H28O5/c1-7-8-11-10(2)13(9-12(11)20)24-17(22)15-14(18(15,3)4)16(21)19(5,6)23/h7,13-16,21,23H,1,8-9H2,2-6H3/t13-,14+,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3676 kcal/mol

Physical Properties
Molecular Weight: 336.428 g/mol	logS: -3.36143	SlogP: 2.1676	Reactive groups: 1

Topological Properties
Globularity: 0.121256	Sterimol/B1: 1.99881	Sterimol/B2: 5.04574	Sterimol/B3: 5.53943
Sterimol/B4: 6.56963	Sterimol/L: 16.4444

Surface and Volume Properties
Accessible surface: 602.609	Positive charged surface: 397.839	Negative charged surface: 204.77	Volume: 339.25
Hydrophobic surface: 411.875	Hydrophilic surface: 190.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.