MMsINC Database Search


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MMsINC code: MMs02295985

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O1CC2(COC1(OC2)C(NC(OCc1ccccc1)=O)C(O)(C)C)C

InChI:

InChI=1/C18H25NO6/c1-16(2,21)14(18-23-10-17(3,11-24-18)12-25-18)19-15(20)22-9-13-7-5-4-6-8-13/h4-8,14,21H,9-12H2,1-3H3,(H,19,20)/t14-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2612 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -3.17533	SlogP: 2.0558	Reactive groups: 0

Topological Properties
Globularity: 0.0709029	Sterimol/B1: 2.38095	Sterimol/B2: 3.27763	Sterimol/B3: 3.80148
Sterimol/B4: 8.0254	Sterimol/L: 16.9234

Surface and Volume Properties
Accessible surface: 599.631	Positive charged surface: 417.574	Negative charged surface: 182.057	Volume: 330.25
Hydrophobic surface: 466.237	Hydrophilic surface: 133.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.