MMsINC Database Search


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MMsINC code: MMs02175955

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C(=O)CCC(=O)c1ccc(cc1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3128 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.66293	SlogP: 2.52102	Reactive groups: 1

Topological Properties
Globularity: 0.0131178	Sterimol/B1: 2.3758	Sterimol/B2: 2.51062	Sterimol/B3: 3.73257
Sterimol/B4: 4.08635	Sterimol/L: 17.1121

Surface and Volume Properties
Accessible surface: 479.266	Positive charged surface: 306.163	Negative charged surface: 173.103	Volume: 225.75
Hydrophobic surface: 384.713	Hydrophilic surface: 94.553

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.