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MMsINC code: MMs00056516

Type: Tautomer
Formula: C₁₃H₁₆O₃

SMILES:

OCCCC(=O)\C=C(\O)/c1ccc(cc1)C

InChI:

InChI=1/C13H16O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-7,9,14,16H,2-3,8H2,1H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2792 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.22476	SlogP: 2.23552	Reactive groups: 1

Topological Properties
Globularity: 0.0745964	Sterimol/B1: 2.28745	Sterimol/B2: 3.20935	Sterimol/B3: 3.42385
Sterimol/B4: 7.7562	Sterimol/L: 13.6611

Surface and Volume Properties
Accessible surface: 463.147	Positive charged surface: 318.738	Negative charged surface: 144.409	Volume: 221.75
Hydrophobic surface: 352.142	Hydrophilic surface: 111.005

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00056513
APOLLO-ZINC03884304