MMsINC Database Search


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MMsINC code: MMs00935678

Type: Neutral
Formula: C₁₈H₂₄O₇

SMILES:

o1c(ccc1C)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C

InChI:

InChI=1/C18H24O7/c1-5-23-16(20)13-11(19)9-18(4,22)15(17(21)24-6-2)14(13)12-8-7-10(3)25-12/h7-8,13-15,22H,5-6,9H2,1-4H3/t13-,14-,15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1914 kcal/mol

Physical Properties
Molecular Weight: 352.383 g/mol	logS: -2.82993	SlogP: 1.75402	Reactive groups: 0

Topological Properties
Globularity: 0.209431	Sterimol/B1: 2.89191	Sterimol/B2: 5.51929	Sterimol/B3: 5.8997
Sterimol/B4: 6.01547	Sterimol/L: 13.9191

Surface and Volume Properties
Accessible surface: 577.3	Positive charged surface: 383.376	Negative charged surface: 193.924	Volume: 328.5
Hydrophobic surface: 411.216	Hydrophilic surface: 166.084

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

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.