MMsINC Database Search


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MMsINC code: MMs02517438

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

O1C(CC(O)CCCCCc2c(C1=O)c(OC)cc(O)c2)C

InChI:

InChI=1/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4187 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -3.71278	SlogP: 2.81357	Reactive groups: 0

Topological Properties
Globularity: 0.0987805	Sterimol/B1: 2.15312	Sterimol/B2: 2.41271	Sterimol/B3: 4.09293
Sterimol/B4: 8.73357	Sterimol/L: 12.3721

Surface and Volume Properties
Accessible surface: 517.323	Positive charged surface: 387.548	Negative charged surface: 129.775	Volume: 299.75
Hydrophobic surface: 392.125	Hydrophilic surface: 125.198

Pharmacophoric Properties
Hydrogen bond donors: 2	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.