MMsINC Database Search


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MMsINC code: MMs01396961

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

Oc1c(cccc1C)C(OCC(OC(C)(C)C)=O)=O

InChI:

InChI=1/C14H18O5/c1-9-6-5-7-10(12(9)16)13(17)18-8-11(15)19-14(2,3)4/h5-7,16H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9359 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -2.95493	SlogP: 2.19912	Reactive groups: 1

Topological Properties
Globularity: 0.0333281	Sterimol/B1: 3.30217	Sterimol/B2: 3.53308	Sterimol/B3: 3.71114
Sterimol/B4: 5.19495	Sterimol/L: 16.8049

Surface and Volume Properties
Accessible surface: 520.572	Positive charged surface: 337.976	Negative charged surface: 182.596	Volume: 257.875
Hydrophobic surface: 373.839	Hydrophilic surface: 146.733

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.