MMsINC Database Search


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MMsINC code: MMs00582415

Type: Ionized
Formula: C₁₆H₁₈NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1)C1CCCC1

InChI:

InChI=1/C16H19NO5/c18-14(9-10-15(19)20)17-12-7-5-11(6-8-12)16(21)22-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9635 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -2.94475	SlogP: 1.2546	Reactive groups: 0

Topological Properties
Globularity: 0.0194684	Sterimol/B1: 2.52659	Sterimol/B2: 2.77334	Sterimol/B3: 3.6713
Sterimol/B4: 5.17297	Sterimol/L: 19.7838

Surface and Volume Properties
Accessible surface: 564.713	Positive charged surface: 351.218	Negative charged surface: 213.494	Volume: 285.625
Hydrophobic surface: 390.577	Hydrophilic surface: 174.136

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

search links for this molecule:

Parent related molecule:

MMs00582414
CHEMBLOCK-ZINC06668211