MMsINC Database Search


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MMsINC code: MMs02445618

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

O1CC2(O)C(=CC(OC(=O)C)C3C2(CCCC3(C)C)C)C1=O

InChI:

InChI=1/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.216 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -3.99248	SlogP: 1.9786	Reactive groups: 0

Topological Properties
Globularity: 0.245796	Sterimol/B1: 3.19776	Sterimol/B2: 4.08115	Sterimol/B3: 5.05207
Sterimol/B4: 6.5904	Sterimol/L: 12.0093

Surface and Volume Properties
Accessible surface: 483.943	Positive charged surface: 307.362	Negative charged surface: 176.581	Volume: 293
Hydrophobic surface: 308.375	Hydrophilic surface: 175.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.