MMsINC Database Search


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MMsINC code: MMs02240697

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(CC(OC=O)C)c1ccccc1C(CC)C

InChI:

InChI=1/C14H20O3/c1-4-11(2)13-7-5-6-8-14(13)16-9-12(3)17-10-15/h5-8,10-12H,4,9H2,1-3H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9121 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.77305	SlogP: 3.1404	Reactive groups: 0

Topological Properties
Globularity: 0.161545	Sterimol/B1: 1.969	Sterimol/B2: 3.24123	Sterimol/B3: 4.59337
Sterimol/B4: 8.91322	Sterimol/L: 11.901

Surface and Volume Properties
Accessible surface: 494.305	Positive charged surface: 320.696	Negative charged surface: 173.61	Volume: 249.375
Hydrophobic surface: 353.192	Hydrophilic surface: 141.113

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.