MMsINC Database Search


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MMsINC code: MMs00694739

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(OCCC(C)C)=O

InChI:

InChI=1/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.152 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.88223	SlogP: 3.2977	Reactive groups: 0

Topological Properties
Globularity: 0.0167483	Sterimol/B1: 2.26213	Sterimol/B2: 2.37214	Sterimol/B3: 3.69455
Sterimol/B4: 5.82477	Sterimol/L: 18.7131

Surface and Volume Properties
Accessible surface: 534.768	Positive charged surface: 357.586	Negative charged surface: 177.182	Volume: 264.5
Hydrophobic surface: 440.237	Hydrophilic surface: 94.531

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