MMsINC Database Search


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MMsINC code: MMs03964877

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8477 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.19601	SlogP: 2.03692	Reactive groups: 0

Topological Properties
Globularity: 0.034453	Sterimol/B1: 2.89563	Sterimol/B2: 3.36932	Sterimol/B3: 3.4511
Sterimol/B4: 5.76694	Sterimol/L: 18.8089

Surface and Volume Properties
Accessible surface: 593.155	Positive charged surface: 404.291	Negative charged surface: 188.865	Volume: 305.25
Hydrophobic surface: 427.926	Hydrophilic surface: 165.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03964878
VITASM-ZINC04775471