MMsINC Database Search


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MMsINC code: MMs02273525

Type: Ionized
Formula: C₁₅H₂₁O₃-

SMILES:

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

InChI:

InChI=1/C15H22O3/c1-5-13(14(16)17)18-12-9-7-11(8-10-12)15(3,4)6-2/h7-10,13H,5-6H2,1-4H3,(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9368 kcal/mol

Physical Properties
Molecular Weight: 249.33 g/mol	logS: -4.75533	SlogP: 2.2815	Reactive groups: 0

Topological Properties
Globularity: 0.070734	Sterimol/B1: 2.19433	Sterimol/B2: 3.45014	Sterimol/B3: 4.14296
Sterimol/B4: 6.10732	Sterimol/L: 14.5439

Surface and Volume Properties
Accessible surface: 502.498	Positive charged surface: 307.658	Negative charged surface: 194.84	Volume: 266.5
Hydrophobic surface: 352.37	Hydrophilic surface: 150.128

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:

MMs02273524
NCID-ZINC01627288