MMsINC Database Search


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MMsINC code: MMs00870098

Type: Ionized
Formula: C₁₆H₂₀NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CCCC(=O)[O-])cc1)CCCC

InChI:

InChI=1/C16H21NO5/c1-2-3-11-22-16(21)12-7-9-13(10-8-12)17-14(18)5-4-6-15(19)20/h7-10H,2-6,11H2,1H3,(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)=32.5624 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -3.2348	SlogP: 1.5022	Reactive groups: 0

Topological Properties
Globularity: 0.00817703	Sterimol/B1: 2.09654	Sterimol/B2: 2.37321	Sterimol/B3: 2.39488
Sterimol/B4: 5.82792	Sterimol/L: 22.4315

Surface and Volume Properties
Accessible surface: 607.625	Positive charged surface: 385.5	Negative charged surface: 222.126	Volume: 297.125
Hydrophobic surface: 401.773	Hydrophilic surface: 205.852

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:

MMs00870097
CHEMDIV-ZINC02054601