MMsINC Database Search


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MMsINC code: MMs01272562

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C20H23NO4/c1-14(2)25-17-11-9-16(10-12-17)19(22)21-18(20(23)24-3)13-15-7-5-4-6-8-15/h4-12,14,18H,13H2,1-3H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.348 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.47335	SlogP: 2.98787	Reactive groups: 0

Topological Properties
Globularity: 0.0599455	Sterimol/B1: 3.39813	Sterimol/B2: 4.02591	Sterimol/B3: 4.92174
Sterimol/B4: 8.01088	Sterimol/L: 16.4087

Surface and Volume Properties
Accessible surface: 633.061	Positive charged surface: 402.273	Negative charged surface: 230.788	Volume: 343
Hydrophobic surface: 525.975	Hydrophilic surface: 107.086

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.