MMsINC Database Search


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MMsINC code: MMs02444310

Type: Neutral
Formula: C₁₈H₂₀O₇

SMILES:

Oc1ccc(cc1)C1C(C(OCC)=O)C(=O)CC(=O)C1C(OCC)=O

InChI:

InChI=1/C18H20O7/c1-3-24-17(22)15-12(20)9-13(21)16(18(23)25-4-2)14(15)10-5-7-11(19)8-6-10/h5-8,14-16,19H,3-4,9H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9946 kcal/mol

Physical Properties
Molecular Weight: 348.351 g/mol	logS: -2.6097	SlogP: 1.3763	Reactive groups: 0

Topological Properties
Globularity: 0.154044	Sterimol/B1: 2.2755	Sterimol/B2: 4.25045	Sterimol/B3: 4.37146
Sterimol/B4: 10.6881	Sterimol/L: 14.7235

Surface and Volume Properties
Accessible surface: 587.043	Positive charged surface: 385.987	Negative charged surface: 201.055	Volume: 312.5
Hydrophobic surface: 388.451	Hydrophilic surface: 198.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02444311
NCID-ZINC05125202