MMsINC Database Search


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MMsINC code: MMs00021461

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O(CC(OCC)=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C13H16O5/c1-3-16-12(14)9-18-11-8-6-5-7-10(11)13(15)17-4-2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8966 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -2.87958	SlogP: 1.8052	Reactive groups: 1

Topological Properties
Globularity: 0.015354	Sterimol/B1: 2.37752	Sterimol/B2: 2.38251	Sterimol/B3: 4.0407
Sterimol/B4: 7.1213	Sterimol/L: 15.8101

Surface and Volume Properties
Accessible surface: 515.427	Positive charged surface: 352.554	Negative charged surface: 162.873	Volume: 244.5
Hydrophobic surface: 396.689	Hydrophilic surface: 118.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.