MMsINC Database Search


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MMsINC code: MMs00438074

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC1NCC)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H18N2O4/c1-3-16-12-9-13(18)17(14(12)19)11-7-5-10(6-8-11)15(20)21-4-2/h5-8,12,16H,3-4,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8256 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.70214	SlogP: 1.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0632503	Sterimol/B1: 2.4513	Sterimol/B2: 3.02305	Sterimol/B3: 4.37068
Sterimol/B4: 6.63177	Sterimol/L: 18.055

Surface and Volume Properties
Accessible surface: 552.249	Positive charged surface: 359.418	Negative charged surface: 192.832	Volume: 275.25
Hydrophobic surface: 390.04	Hydrophilic surface: 162.209

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.