MMsINC Database Search


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MMsINC code: MMs02480270

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-13(17(19)20)21-16-11-9-15(10-12-16)18(2,3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4584 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -5.16558	SlogP: 2.5297	Reactive groups: 0

Topological Properties
Globularity: 0.123346	Sterimol/B1: 2.95957	Sterimol/B2: 3.65518	Sterimol/B3: 4.86155
Sterimol/B4: 5.78176	Sterimol/L: 15.3977

Surface and Volume Properties
Accessible surface: 535.821	Positive charged surface: 301.719	Negative charged surface: 234.102	Volume: 291.625
Hydrophobic surface: 397.87	Hydrophilic surface: 137.951

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:

MMs02480269
NCID-ZINC05608174