MMsINC Database Search


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MMsINC code: MMs00092379

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O=C1N(C(=O)CC1N1CCC(CC1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H20N2O4/c1-11-6-8-18(9-7-11)14-10-15(20)19(16(14)21)13-4-2-12(3-5-13)17(22)23/h2-5,11,14H,6-10H2,1H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1598 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.03571	SlogP: 1.7486	Reactive groups: 0

Topological Properties
Globularity: 0.0767542	Sterimol/B1: 2.31097	Sterimol/B2: 3.23009	Sterimol/B3: 4.07208
Sterimol/B4: 6.49499	Sterimol/L: 17.5659

Surface and Volume Properties
Accessible surface: 550.273	Positive charged surface: 358.803	Negative charged surface: 191.471	Volume: 295.5
Hydrophobic surface: 366.087	Hydrophilic surface: 184.186

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.