MMsINC Database Search


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MMsINC code: MMs02253647

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

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

InChI:

InChI=1/C13H16O3/c1-3-10-16-13(14)9-6-11-4-7-12(15-2)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2292 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.85179	SlogP: 2.6616	Reactive groups: 0

Topological Properties
Globularity: 0.00989304	Sterimol/B1: 2.37491	Sterimol/B2: 2.37593	Sterimol/B3: 2.92732
Sterimol/B4: 5.0123	Sterimol/L: 17.444

Surface and Volume Properties
Accessible surface: 484.616	Positive charged surface: 324.459	Negative charged surface: 160.157	Volume: 227.75
Hydrophobic surface: 407.814	Hydrophilic surface: 76.802

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.