MMsINC Database Search


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MMsINC code: MMs02317598

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

OC(=O)c1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C15H22O2/c1-14(2,3)10-15(4,5)12-8-6-11(7-9-12)13(16)17/h6-9H,10H2,1-5H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.986 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -5.43474	SlogP: 4.0986	Reactive groups: 0

Topological Properties
Globularity: 0.113727	Sterimol/B1: 1.969	Sterimol/B2: 3.78084	Sterimol/B3: 4.30047
Sterimol/B4: 5.31358	Sterimol/L: 13.8729

Surface and Volume Properties
Accessible surface: 450.529	Positive charged surface: 277.766	Negative charged surface: 172.763	Volume: 247.875
Hydrophobic surface: 281.203	Hydrophilic surface: 169.326

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

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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Ions/Tautomers related molecules

MMs02317599
NCID-ZINC01684122