MMsINC Database Search


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MMsINC code: MMs01526470

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.765 kcal/mol

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

Topological Properties
Globularity: 0.0898511	Sterimol/B1: 2.03801	Sterimol/B2: 3.0866	Sterimol/B3: 3.15039
Sterimol/B4: 9.92043	Sterimol/L: 14.0544

Surface and Volume Properties
Accessible surface: 529.566	Positive charged surface: 390.345	Negative charged surface: 139.221	Volume: 313.375
Hydrophobic surface: 377.553	Hydrophilic surface: 152.013

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.