MMsINC Database Search


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MMsINC code: MMs01470141

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NCC(C)C

InChI:

InChI=1/C20H21NO4/c1-14(2)12-21-18(22)13-25-20(24)17-10-8-16(9-11-17)19(23)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3718 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.74274	SlogP: 2.8466	Reactive groups: 0

Topological Properties
Globularity: 0.0186958	Sterimol/B1: 2.53158	Sterimol/B2: 3.50609	Sterimol/B3: 4
Sterimol/B4: 7.02349	Sterimol/L: 20.6844

Surface and Volume Properties
Accessible surface: 640.446	Positive charged surface: 387.652	Negative charged surface: 252.794	Volume: 333
Hydrophobic surface: 480.382	Hydrophilic surface: 160.064

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.