MMsINC Database Search


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MMsINC code: MMs00622904

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)CC(=O)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3584 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.68062	SlogP: 3.7109	Reactive groups: 1

Topological Properties
Globularity: 0.0193886	Sterimol/B1: 2.2868	Sterimol/B2: 3.16354	Sterimol/B3: 3.95801
Sterimol/B4: 5.75469	Sterimol/L: 21.0377

Surface and Volume Properties
Accessible surface: 631.126	Positive charged surface: 361.042	Negative charged surface: 270.084	Volume: 333.625
Hydrophobic surface: 475.793	Hydrophilic surface: 155.333

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