MMsINC Database Search


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MMsINC code: MMs00555250

Type: Ionized
Formula: C₁₅H₁₉O₂-

SMILES:

O=C([O-])C1CC(C(C)C1(C)C)c1ccccc1

InChI:

InChI=1/C15H20O2/c1-10-12(11-7-5-4-6-8-11)9-13(14(16)17)15(10,2)3/h4-8,10,12-13H,9H2,1-3H3,(H,16,17)/p-1/t10-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9971 kcal/mol

Physical Properties
Molecular Weight: 231.315 g/mol	logS: -4.23395	SlogP: 2.2023	Reactive groups: 0

Topological Properties
Globularity: 0.215976	Sterimol/B1: 2.27167	Sterimol/B2: 3.2493	Sterimol/B3: 4.18279
Sterimol/B4: 6.95199	Sterimol/L: 12.9312

Surface and Volume Properties
Accessible surface: 437.932	Positive charged surface: 262.096	Negative charged surface: 175.836	Volume: 244.625
Hydrophobic surface: 320.937	Hydrophilic surface: 116.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00555249
CHEMBLOCK-ZINC04525439