MMsINC Database Search


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MMsINC code: MMs01478826

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7475 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.05619	SlogP: 2.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0457411	Sterimol/B1: 4.08877	Sterimol/B2: 4.27512	Sterimol/B3: 5.4081
Sterimol/B4: 6.89698	Sterimol/L: 18.0985

Surface and Volume Properties
Accessible surface: 640.975	Positive charged surface: 404.161	Negative charged surface: 236.814	Volume: 335.625
Hydrophobic surface: 518.455	Hydrophilic surface: 122.52

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.