MMsINC Database Search


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MMsINC code: MMs00573968

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCOc2cc(NC(=O)C(C)(C)C)c(cc12)C(=O)c1ccccc1

InChI:

InChI=1/C20H21NO4/c1-20(2,3)19(23)21-15-12-17-16(24-9-10-25-17)11-14(15)18(22)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.351 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.52205	SlogP: 3.6734	Reactive groups: 0

Topological Properties
Globularity: 0.14447	Sterimol/B1: 2.26855	Sterimol/B2: 3.4034	Sterimol/B3: 5.2284
Sterimol/B4: 9.29772	Sterimol/L: 14.0111

Surface and Volume Properties
Accessible surface: 570.264	Positive charged surface: 373.584	Negative charged surface: 196.68	Volume: 327.875
Hydrophobic surface: 456.204	Hydrophilic surface: 114.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.