MMsINC Database Search


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MMsINC code: MMs02277991

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0988 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.97723	SlogP: 2.66	Reactive groups: 0

Topological Properties
Globularity: 0.0300712	Sterimol/B1: 2.38588	Sterimol/B2: 2.48976	Sterimol/B3: 4.1369
Sterimol/B4: 5.66116	Sterimol/L: 16.3191

Surface and Volume Properties
Accessible surface: 481.204	Positive charged surface: 309.085	Negative charged surface: 172.118	Volume: 225.375
Hydrophobic surface: 392.543	Hydrophilic surface: 88.661

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.