MMsINC Database Search


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MMsINC code: MMs02334236

Type: Neutral
Formula: C₁₉H₂₄O₇

SMILES:

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

InChI:

InChI=1/C19H24O7/c1-5-25-18(23)15(11(3)20)17(13-7-9-14(22)10-8-13)16(12(4)21)19(24)26-6-2/h7-10,15-17,22H,5-6H2,1-4H3/t15-,16+,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9386 kcal/mol

Physical Properties
Molecular Weight: 364.394 g/mol	logS: -2.59366	SlogP: 2.0124	Reactive groups: 0

Topological Properties
Globularity: 0.512547	Sterimol/B1: 2.26621	Sterimol/B2: 2.48488	Sterimol/B3: 7.6727
Sterimol/B4: 9.21372	Sterimol/L: 13.4512

Surface and Volume Properties
Accessible surface: 604.733	Positive charged surface: 386.177	Negative charged surface: 218.557	Volume: 341.375
Hydrophobic surface: 421.888	Hydrophilic surface: 182.845

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: no related molecules available.