MMsINC Database Search


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MMsINC code: MMs01411387

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)CC(=O)Nc1ccccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.035 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.57967	SlogP: 3.8081	Reactive groups: 0

Topological Properties
Globularity: 0.0282067	Sterimol/B1: 2.48631	Sterimol/B2: 4.03485	Sterimol/B3: 4.66632
Sterimol/B4: 5.87659	Sterimol/L: 18.9068

Surface and Volume Properties
Accessible surface: 625.593	Positive charged surface: 378.038	Negative charged surface: 247.555	Volume: 332.25
Hydrophobic surface: 480.499	Hydrophilic surface: 145.094

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.