MMsINC Database Search


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MMsINC code: MMs03413858

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(C)C)C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C20H23NO4/c1-15(2)25-19(22)18(13-16-9-5-3-6-10-16)21-20(23)24-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.865 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.49979	SlogP: 3.74207	Reactive groups: 0

Topological Properties
Globularity: 0.0657491	Sterimol/B1: 2.43339	Sterimol/B2: 2.50911	Sterimol/B3: 4.36769
Sterimol/B4: 10.8014	Sterimol/L: 17.0411

Surface and Volume Properties
Accessible surface: 661.166	Positive charged surface: 396.436	Negative charged surface: 264.731	Volume: 343.75
Hydrophobic surface: 547.737	Hydrophilic surface: 113.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.