MMsINC Database Search


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

MMsINC code: MMs02371102

Type: Ionized
Formula: C₁₇H₂₁O₃-

SMILES:

O(C)c1ccc(cc1)C=1CCC(C(=O)[O-])C(C)C=1CC

InChI:

InChI=1/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/p-1/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0176 kcal/mol

Physical Properties
Molecular Weight: 273.352 g/mol	logS: -3.72574	SlogP: 2.6548	Reactive groups: 0

Topological Properties
Globularity: 0.120916	Sterimol/B1: 2.4723	Sterimol/B2: 3.08627	Sterimol/B3: 4.62934
Sterimol/B4: 7.37077	Sterimol/L: 15.6048

Surface and Volume Properties
Accessible surface: 517.283	Positive charged surface: 347.74	Negative charged surface: 169.542	Volume: 281.875
Hydrophobic surface: 394.457	Hydrophilic surface: 122.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02371101
NCID-ZINC01843256