MMsINC Database Search


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MMsINC code: MMs01550824

Type: Neutral
Formula: C₁₈H₂₄O₅

SMILES:

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

InChI:

InChI=1/C18H24O5/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/h10-12,20-21H,2-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5079 kcal/mol

Physical Properties
Molecular Weight: 320.385 g/mol	logS: -3.59818	SlogP: 3.49897	Reactive groups: 0

Topological Properties
Globularity: 0.0805133	Sterimol/B1: 2.10234	Sterimol/B2: 2.91385	Sterimol/B3: 3.09135
Sterimol/B4: 9.7327	Sterimol/L: 14.2253

Surface and Volume Properties
Accessible surface: 526.83	Positive charged surface: 361.886	Negative charged surface: 164.943	Volume: 312.125
Hydrophobic surface: 373.585	Hydrophilic surface: 153.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.