MMsINC Database Search


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MMsINC code: MMs00052674

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(C)c1ccc(cc1)C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C14H18O5/c1-4-18-13(15)12(14(16)19-5-2)10-6-8-11(17-3)9-7-10/h6-9,12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.893 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -2.81561	SlogP: 1.905	Reactive groups: 0

Topological Properties
Globularity: 0.104296	Sterimol/B1: 2.39053	Sterimol/B2: 2.93588	Sterimol/B3: 4.55356
Sterimol/B4: 7.82557	Sterimol/L: 14.5564

Surface and Volume Properties
Accessible surface: 522.309	Positive charged surface: 377.978	Negative charged surface: 144.331	Volume: 260.25
Hydrophobic surface: 412.863	Hydrophilic surface: 109.446

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.