MMsINC Database Search


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MMsINC code: MMs00705750

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C)C=1C=C(C(C)(C)C)C(=O)C(=O)C=1C(C)(C)C

InChI:

InChI=1/C15H22O3/c1-14(2,3)9-8-10(18-7)11(15(4,5)6)13(17)12(9)16/h8H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.733 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -4.62535	SlogP: 3.0573	Reactive groups: 1

Topological Properties
Globularity: 0.125202	Sterimol/B1: 3.23217	Sterimol/B2: 3.86245	Sterimol/B3: 3.94947
Sterimol/B4: 5.73148	Sterimol/L: 12.1722

Surface and Volume Properties
Accessible surface: 461.154	Positive charged surface: 320.801	Negative charged surface: 140.353	Volume: 261.625
Hydrophobic surface: 314.126	Hydrophilic surface: 147.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.