MMsINC Database Search


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MMsINC code: MMs00340000

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O=C1N(CC(OC(C(=O)NC2CCCC2)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H20N2O5/c1-11(16(22)19-12-6-2-3-7-12)25-15(21)10-20-17(23)13-8-4-5-9-14(13)18(20)24/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2637 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.7986	SlogP: 1.2731	Reactive groups: 1

Topological Properties
Globularity: 0.0467077	Sterimol/B1: 2.25718	Sterimol/B2: 2.60379	Sterimol/B3: 4.67742
Sterimol/B4: 6.80033	Sterimol/L: 19.047

Surface and Volume Properties
Accessible surface: 617.806	Positive charged surface: 384.468	Negative charged surface: 233.338	Volume: 320
Hydrophobic surface: 447.583	Hydrophilic surface: 170.223

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.