MMsINC Database Search


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MMsINC code: MMs03964878

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

O=C([O-])C1CCN(CC1)C(=O)CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H22N2O4/c1-12-2-4-14(5-3-12)18-15(20)6-7-16(21)19-10-8-13(9-11-19)17(22)23/h2-5,13H,6-11H2,1H3,(H,18,20)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3533 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -2.45646	SlogP: 0.70222	Reactive groups: 0

Topological Properties
Globularity: 0.0347192	Sterimol/B1: 3.52502	Sterimol/B2: 3.74873	Sterimol/B3: 3.93964
Sterimol/B4: 4.99542	Sterimol/L: 18.8916

Surface and Volume Properties
Accessible surface: 586.982	Positive charged surface: 376.036	Negative charged surface: 210.946	Volume: 306.875
Hydrophobic surface: 427.465	Hydrophilic surface: 159.517

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

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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Parent related molecule:

MMs03964877
VITASM-ZINC04775471