MMsINC Database Search


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MMsINC code: MMs01552116

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

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

InChI:

InChI=1/C20H23NO4/c1-4-15-5-9-17(10-6-15)20(23)25-14(2)19(22)21-13-16-7-11-18(24-3)12-8-16/h5-12,14H,4,13H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6485 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.07381	SlogP: 3.38567	Reactive groups: 0

Topological Properties
Globularity: 0.0357135	Sterimol/B1: 2.64058	Sterimol/B2: 3.70859	Sterimol/B3: 4.05845
Sterimol/B4: 4.99131	Sterimol/L: 22.7203

Surface and Volume Properties
Accessible surface: 663.961	Positive charged surface: 429.815	Negative charged surface: 234.147	Volume: 341
Hydrophobic surface: 532.522	Hydrophilic surface: 131.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.