MMsINC Database Search


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MMsINC code: MMs02240681

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

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

InChI:

InChI=1/C15H22O3/c1-5-11(2)14-6-8-15(9-7-14)17-10-12(3)18-13(4)16/h6-9,11-12H,5,10H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2741 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -4.19758	SlogP: 3.5305	Reactive groups: 0

Topological Properties
Globularity: 0.0631806	Sterimol/B1: 3.08981	Sterimol/B2: 3.78025	Sterimol/B3: 4.15955
Sterimol/B4: 4.63103	Sterimol/L: 16.7895

Surface and Volume Properties
Accessible surface: 540.039	Positive charged surface: 359.194	Negative charged surface: 180.846	Volume: 266.25
Hydrophobic surface: 434.225	Hydrophilic surface: 105.814

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

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.