MMsINC Database Search


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MMsINC code: MMs01669968

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O=C1N(CC(=O)c2[nH]c(C)c(C(OC)=O)c2C)C(=O)C2C1CC=CC2

InChI:

InChI=1/C18H20N2O5/c1-9-14(18(24)25-3)10(2)19-15(9)13(21)8-20-16(22)11-6-4-5-7-12(11)17(20)23/h4-5,11-12,19H,6-8H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5207 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -1.67571	SlogP: 1.55204	Reactive groups: 0

Topological Properties
Globularity: 0.0524585	Sterimol/B1: 2.05107	Sterimol/B2: 3.24541	Sterimol/B3: 4.66992
Sterimol/B4: 6.76427	Sterimol/L: 18.1782

Surface and Volume Properties
Accessible surface: 597.69	Positive charged surface: 384.931	Negative charged surface: 212.759	Volume: 317.375
Hydrophobic surface: 413.225	Hydrophilic surface: 184.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.