MMsINC Database Search


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MMsINC code: MMs03311103

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(CC)C(=O)\C=C(\COC)/c1ccccc1

InChI:

InChI=1/C13H16O3/c1-3-16-13(14)9-12(10-15-2)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1527 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.75187	SlogP: 2.2795	Reactive groups: 0

Topological Properties
Globularity: 0.100755	Sterimol/B1: 3.14203	Sterimol/B2: 3.63804	Sterimol/B3: 4.34735
Sterimol/B4: 7.8609	Sterimol/L: 12.8515

Surface and Volume Properties
Accessible surface: 473.456	Positive charged surface: 345.777	Negative charged surface: 127.679	Volume: 228.625
Hydrophobic surface: 420.351	Hydrophilic surface: 53.105

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.