MMsINC Database Search


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MMsINC code: MMs02350908

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.856 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -3.10058	SlogP: 1.62032	Reactive groups: 0

Topological Properties
Globularity: 0.154108	Sterimol/B1: 2.3239	Sterimol/B2: 2.85085	Sterimol/B3: 4.58099
Sterimol/B4: 8.85965	Sterimol/L: 14.1056

Surface and Volume Properties
Accessible surface: 523.103	Positive charged surface: 341.613	Negative charged surface: 181.489	Volume: 258.75
Hydrophobic surface: 395.035	Hydrophilic surface: 128.068

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

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Ions/Tautomers related molecules: no related molecules available.