MMsINC Database Search


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MMsINC code: MMs02334495

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O(C)c1cc(ccc1OC)C(O)C(C(OCC)=O)C

InChI:

InChI=1/C14H20O5/c1-5-19-14(16)9(2)13(15)10-6-7-11(17-3)12(8-10)18-4/h6-9,13,15H,5H2,1-4H3/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9608 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -2.07573	SlogP: 2.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0694089	Sterimol/B1: 2.27442	Sterimol/B2: 3.71518	Sterimol/B3: 4.86165
Sterimol/B4: 5.82798	Sterimol/L: 16.6394

Surface and Volume Properties
Accessible surface: 520.837	Positive charged surface: 391.853	Negative charged surface: 128.984	Volume: 261.875
Hydrophobic surface: 400.509	Hydrophilic surface: 120.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.