MMsINC Database Search


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MMsINC code: MMs00423931

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC)c1ccccc1CN1c2c(cccc2)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C20H21NO4/c1-3-25-18-11-7-4-8-15(18)13-21-17-10-6-5-9-16(17)20(24,19(21)23)12-14(2)22/h4-11,24H,3,12-13H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4685 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -3.76696	SlogP: 3.3767	Reactive groups: 1

Topological Properties
Globularity: 0.203924	Sterimol/B1: 2.80927	Sterimol/B2: 5.04829	Sterimol/B3: 5.30257
Sterimol/B4: 7.4235	Sterimol/L: 13.5919

Surface and Volume Properties
Accessible surface: 550.759	Positive charged surface: 346.665	Negative charged surface: 204.094	Volume: 327.125
Hydrophobic surface: 461.346	Hydrophilic surface: 89.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.