MMsINC Database Search


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MMsINC code: MMs00916835

Type: Neutral
Formula: C₁₈H₂₆O₅

SMILES:

O1C(CCCC(O)CCCCCc2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.87 kcal/mol

Physical Properties
Molecular Weight: 322.401 g/mol	logS: -3.70399	SlogP: 3.29077	Reactive groups: 0

Topological Properties
Globularity: 0.110327	Sterimol/B1: 1.98572	Sterimol/B2: 2.30284	Sterimol/B3: 4.54828
Sterimol/B4: 8.53864	Sterimol/L: 14.009

Surface and Volume Properties
Accessible surface: 522.843	Positive charged surface: 379.41	Negative charged surface: 143.432	Volume: 315.125
Hydrophobic surface: 371.477	Hydrophilic surface: 151.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.