MMsINC Database Search


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MMsINC code: MMs00617320

Type: Neutral
Formula: C₁₇H₂₇NO₄

SMILES:

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

InChI:

InChI=1/C17H27NO4/c1-6-12(5)18-17(19)13-10-14(20-7-2)16(22-9-4)15(11-13)21-8-3/h10-12H,6-9H2,1-5H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6221 kcal/mol

Physical Properties
Molecular Weight: 309.406 g/mol	logS: -3.51997	SlogP: 3.411	Reactive groups: 0

Topological Properties
Globularity: 0.074373	Sterimol/B1: 1.99781	Sterimol/B2: 5.55271	Sterimol/B3: 6.70301
Sterimol/B4: 6.78417	Sterimol/L: 15.2159

Surface and Volume Properties
Accessible surface: 630.812	Positive charged surface: 462.412	Negative charged surface: 168.401	Volume: 321.125
Hydrophobic surface: 476.184	Hydrophilic surface: 154.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.