MMsINC Database Search


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MMsINC code: MMs02652326

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(CC(O)CNC(=O)c1ccc(OC)cc1)c1ccccc1OC

InChI:

InChI=1/C18H21NO5/c1-22-15-9-7-13(8-10-15)18(21)19-11-14(20)12-24-17-6-4-3-5-16(17)23-2/h3-10,14,20H,11-12H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.281 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.27395	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.011446	Sterimol/B1: 2.40566	Sterimol/B2: 3.49007	Sterimol/B3: 3.59546
Sterimol/B4: 6.61232	Sterimol/L: 20.0872

Surface and Volume Properties
Accessible surface: 625.312	Positive charged surface: 434.501	Negative charged surface: 190.812	Volume: 320.75
Hydrophobic surface: 517.739	Hydrophilic surface: 107.573

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.