MMsINC Database Search


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MMsINC code: MMs00423937

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC)c1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C20H21NO4/c1-3-25-16-10-8-15(9-11-16)13-21-18-7-5-4-6-17(18)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)=87.3725 kcal/mol

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

Topological Properties
Globularity: 0.165958	Sterimol/B1: 2.50293	Sterimol/B2: 5.14352	Sterimol/B3: 6.04516
Sterimol/B4: 6.97082	Sterimol/L: 14.8562

Surface and Volume Properties
Accessible surface: 599.352	Positive charged surface: 376.831	Negative charged surface: 222.521	Volume: 329.875
Hydrophobic surface: 485.17	Hydrophilic surface: 114.182

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.