MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02424657

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC1CC(CC=C1)(C)C

InChI:

InChI=1/C17H20O4/c1-17(2)9-5-6-12(10-17)11-21-16(20)14-8-4-3-7-13(14)15(18)19/h3-8,12H,9-11H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0699 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -4.08995	SlogP: 3.534	Reactive groups: 0

Topological Properties
Globularity: 0.0760594	Sterimol/B1: 3.24243	Sterimol/B2: 3.97804	Sterimol/B3: 4.00743
Sterimol/B4: 6.61281	Sterimol/L: 15.7905

Surface and Volume Properties
Accessible surface: 536.362	Positive charged surface: 348.777	Negative charged surface: 187.585	Volume: 284.75
Hydrophobic surface: 373.751	Hydrophilic surface: 162.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02424658
NCID-ZINC04990572