MMsINC Database Search


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MMsINC code: MMs02235572

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

OC(=O)C(CCc1ccccc1)(CC(C)C)C(O)=O

InChI:

InChI=1/C15H20O4/c1-11(2)10-15(13(16)17,14(18)19)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2961 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.43072	SlogP: 2.82087	Reactive groups: 0

Topological Properties
Globularity: 0.109352	Sterimol/B1: 3.59492	Sterimol/B2: 3.84086	Sterimol/B3: 3.99165
Sterimol/B4: 5.35139	Sterimol/L: 14.7662

Surface and Volume Properties
Accessible surface: 491.728	Positive charged surface: 297.159	Negative charged surface: 194.569	Volume: 261.75
Hydrophobic surface: 335.646	Hydrophilic surface: 156.082

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02235573
NCID-ZINC01577310