MMsINC Database Search


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MMsINC code: MMs03507526

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O1C(CCCC(=O)CCC(O)\C=C\c2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H22O6/c1-11-3-2-4-13(19)7-8-14(20)6-5-12-9-15(21)10-16(22)17(12)18(23)24-11/h5-6,9-11,14,20-22H,2-4,7-8H2,1H3/b6-5+/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.458 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.4961	SlogP: 2.5504	Reactive groups: 0

Topological Properties
Globularity: 0.0953697	Sterimol/B1: 2.11273	Sterimol/B2: 2.29692	Sterimol/B3: 4.18012
Sterimol/B4: 9.18985	Sterimol/L: 13.8095

Surface and Volume Properties
Accessible surface: 524.483	Positive charged surface: 361.778	Negative charged surface: 162.705	Volume: 311.375
Hydrophobic surface: 320.8	Hydrophilic surface: 203.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.