MMsINC Database Search


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MMsINC code: MMs03503308

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4944 kcal/mol

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

Topological Properties
Globularity: 0.148291	Sterimol/B1: 2.08326	Sterimol/B2: 2.80627	Sterimol/B3: 4.5347
Sterimol/B4: 8.31032	Sterimol/L: 14.4011

Surface and Volume Properties
Accessible surface: 523.553	Positive charged surface: 354.166	Negative charged surface: 169.387	Volume: 312.75
Hydrophobic surface: 348.522	Hydrophilic surface: 175.031

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.