MMsINC Database Search


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MMsINC code: MMs00621208

Type: Neutral
Formula: C₁₇H₂₇NO₅

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NC(COC)C

InChI:

InChI=1/C17H27NO5/c1-6-21-14-9-13(17(19)18-12(4)11-20-5)10-15(22-7-2)16(14)23-8-3/h9-10,12H,6-8,11H2,1-5H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3247 kcal/mol

Physical Properties
Molecular Weight: 325.405 g/mol	logS: -3.13363	SlogP: 2.6474	Reactive groups: 0

Topological Properties
Globularity: 0.0451313	Sterimol/B1: 2.57374	Sterimol/B2: 2.62735	Sterimol/B3: 3.95828
Sterimol/B4: 10.2395	Sterimol/L: 16.1311

Surface and Volume Properties
Accessible surface: 651.718	Positive charged surface: 508.585	Negative charged surface: 143.134	Volume: 331.25
Hydrophobic surface: 517.322	Hydrophilic surface: 134.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.