MMsINC Database Search


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MMsINC code: MMs01737417

Type: Ionized
Formula: C₁₉H₂₁O₃-

SMILES:

O(C(C)C)c1ccc(cc1)C(Cc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C19H22O3/c1-14(2)22-18-10-8-16(9-11-18)17(13-19(20)21)12-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,20,21)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6763 kcal/mol

Physical Properties
Molecular Weight: 297.374 g/mol	logS: -4.2803	SlogP: 2.94007	Reactive groups: 0

Topological Properties
Globularity: 0.0760214	Sterimol/B1: 2.53253	Sterimol/B2: 3.61491	Sterimol/B3: 4.90672
Sterimol/B4: 6.9837	Sterimol/L: 17.6189

Surface and Volume Properties
Accessible surface: 574.603	Positive charged surface: 338.153	Negative charged surface: 236.449	Volume: 310.25
Hydrophobic surface: 448.685	Hydrophilic surface: 125.918

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

Parent related molecule:

MMs01737416
IBS-ZINC00488363