MMsINC Database Search


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MMsINC code: MMs00662165

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

OC1(c2c(N(CC(OCC)=O)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H20N2O4/c1-3-27-18(24)12-23-17-11-7-5-9-15(17)21(26,20(23)25)19-13(2)22-16-10-6-4-8-14(16)19/h4-11,22,26H,3,12H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.916 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.50741	SlogP: 2.93342	Reactive groups: 1

Topological Properties
Globularity: 0.175181	Sterimol/B1: 2.10862	Sterimol/B2: 4.07389	Sterimol/B3: 4.38304
Sterimol/B4: 9.00999	Sterimol/L: 15.988

Surface and Volume Properties
Accessible surface: 600.902	Positive charged surface: 380.186	Negative charged surface: 216.427	Volume: 343.125
Hydrophobic surface: 460.613	Hydrophilic surface: 140.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.