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MMsINC code: MMs03504062

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC(CC(C1)C)(CO)C

InChI:

InChI=1/C17H24O4/c1-12-8-14(10-17(2,9-12)11-18)21-16(20)15(19)13-6-4-3-5-7-13/h3-7,12,14-15,18-19H,8-11H2,1-2H3/t12-,14-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4458 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -3.11077	SlogP: 2.5459	Reactive groups: 0

Topological Properties
Globularity: 0.129237	Sterimol/B1: 2.513	Sterimol/B2: 3.02146	Sterimol/B3: 4.42826
Sterimol/B4: 7.79608	Sterimol/L: 13.1557

Surface and Volume Properties
Accessible surface: 544.123	Positive charged surface: 365.877	Negative charged surface: 178.246	Volume: 294.5
Hydrophobic surface: 402.565	Hydrophilic surface: 141.558

Pharmacophoric Properties
Hydrogen bond donors: 2	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.