MMsINC Database Search


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MMsINC code: MMs03218136

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CCCCCCO)c1cc(O)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H21NO5/c21-18-15(26-10-6-2-1-5-9-22)11-14(23)16-17(18)20(25)13-8-4-3-7-12(13)19(16)24/h3-4,7-8,11,22-23H,1-2,5-6,9-10,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4198 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.89885	SlogP: 2.6813	Reactive groups: 0

Topological Properties
Globularity: 0.00768164	Sterimol/B1: 2.38171	Sterimol/B2: 2.43897	Sterimol/B3: 4.45632
Sterimol/B4: 4.77562	Sterimol/L: 21.868

Surface and Volume Properties
Accessible surface: 630.897	Positive charged surface: 444.205	Negative charged surface: 186.692	Volume: 334.125
Hydrophobic surface: 426.722	Hydrophilic surface: 204.175

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.