MMsINC Database Search


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MMsINC code: MMs00067355

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC1N1CCCCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H18N2O4/c19-14-10-13(17-8-2-1-3-9-17)15(20)18(14)12-6-4-11(5-7-12)16(21)22/h4-7,13H,1-3,8-10H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0071 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.52049	SlogP: 1.5026	Reactive groups: 0

Topological Properties
Globularity: 0.0534186	Sterimol/B1: 2.70127	Sterimol/B2: 2.90168	Sterimol/B3: 4.08173
Sterimol/B4: 5.90689	Sterimol/L: 16.5418

Surface and Volume Properties
Accessible surface: 526.75	Positive charged surface: 342.028	Negative charged surface: 184.722	Volume: 280.25
Hydrophobic surface: 366.312	Hydrophilic surface: 160.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.