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MMsINC code: MMs03247576

Type: Neutral
Formula: C₁₆H₂₂O₅

SMILES:

O(C1(O)CCCCC1O)c1ccc(cc1)C(C(O)=O)(C)C

InChI:

InChI=1/C16H22O5/c1-15(2,14(18)19)11-6-8-12(9-7-11)21-16(20)10-4-3-5-13(16)17/h6-9,13,17,20H,3-5,10H2,1-2H3,(H,18,19)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.586 kcal/mol

Physical Properties
Molecular Weight: 294.347 g/mol	logS: -2.47647	SlogP: 2.0511	Reactive groups: 0

Topological Properties
Globularity: 0.0717499	Sterimol/B1: 2.49067	Sterimol/B2: 2.67337	Sterimol/B3: 4.1304
Sterimol/B4: 5.95362	Sterimol/L: 15.1494

Surface and Volume Properties
Accessible surface: 522.385	Positive charged surface: 349.678	Negative charged surface: 172.708	Volume: 278.5
Hydrophobic surface: 336.109	Hydrophilic surface: 186.276

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03247577
PUBCHEM-ZINC05357747