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MMsINC code: MMs00056514

Type: Tautomer
Formula: C₁₃H₁₆O₃

SMILES:

OCCCC(=O)CC(=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/h4-7,14H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4772 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.25813	SlogP: 1.90942	Reactive groups: 1

Topological Properties
Globularity: 0.0137044	Sterimol/B1: 2.37802	Sterimol/B2: 2.51222	Sterimol/B3: 3.14398
Sterimol/B4: 4.58066	Sterimol/L: 17.0821

Surface and Volume Properties
Accessible surface: 468.84	Positive charged surface: 308.081	Negative charged surface: 160.759	Volume: 221.875
Hydrophobic surface: 358.827	Hydrophilic surface: 110.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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