MMsINC Database Search


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MMsINC code: MMs01451441

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H21NO5/c1-4-25-19(23)15-8-10-16(11-9-15)21-18(22)12-26-20(24)17-7-5-6-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.5 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.41982	SlogP: 3.27564	Reactive groups: 0

Topological Properties
Globularity: 0.0114564	Sterimol/B1: 2.52104	Sterimol/B2: 3.76955	Sterimol/B3: 4.07141
Sterimol/B4: 5.05712	Sterimol/L: 22.7198

Surface and Volume Properties
Accessible surface: 666.633	Positive charged surface: 415.691	Negative charged surface: 250.942	Volume: 342.125
Hydrophobic surface: 529.993	Hydrophilic surface: 136.64

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.