MMsINC Database Search


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MMsINC code: MMs02331916

Type: Neutral
Formula: C₁₈H₂₆O₆

SMILES:

Oc1ccc(cc1)C(OCC(=O)C(O)(CCC(O)C)CCCC)=O

InChI:

InChI=1/C18H26O6/c1-3-4-10-18(23,11-9-13(2)19)16(21)12-24-17(22)14-5-7-15(20)8-6-14/h5-8,13,19-20,23H,3-4,9-12H2,1-2H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4279 kcal/mol

Physical Properties
Molecular Weight: 338.4 g/mol	logS: -3.6211	SlogP: 2.2004	Reactive groups: 1

Topological Properties
Globularity: 0.0664858	Sterimol/B1: 2.35594	Sterimol/B2: 3.19176	Sterimol/B3: 3.88157
Sterimol/B4: 10.23	Sterimol/L: 17.9094

Surface and Volume Properties
Accessible surface: 637.744	Positive charged surface: 425.082	Negative charged surface: 212.662	Volume: 333.875
Hydrophobic surface: 418.552	Hydrophilic surface: 219.192

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.