MMsINC Database Search


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MMsINC code: MMs00840021

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

O1CCC(CC1(C)C)C(CC(O)=O)c1ccccc1OC

InChI:

InChI=1/C17H24O4/c1-17(2)11-12(8-9-21-17)14(10-16(18)19)13-6-4-5-7-15(13)20-3/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.862 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.64838	SlogP: 3.4587	Reactive groups: 0

Topological Properties
Globularity: 0.29951	Sterimol/B1: 3.74049	Sterimol/B2: 3.8524	Sterimol/B3: 6.03447
Sterimol/B4: 6.43187	Sterimol/L: 11.4262

Surface and Volume Properties
Accessible surface: 523.35	Positive charged surface: 379.65	Negative charged surface: 143.7	Volume: 294
Hydrophobic surface: 395.118	Hydrophilic surface: 128.232

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

MMs00840022
CHEMDIV-ZINC00209059