MMsINC Database Search


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MMsINC code: MMs00836995

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C14H17NO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h6-10H,1-5H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.108 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.67134	SlogP: 1.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0412348	Sterimol/B1: 2.48708	Sterimol/B2: 2.85519	Sterimol/B3: 3.49814
Sterimol/B4: 4.75946	Sterimol/L: 15.8768

Surface and Volume Properties
Accessible surface: 474.465	Positive charged surface: 289.052	Negative charged surface: 185.413	Volume: 240
Hydrophobic surface: 351.256	Hydrophilic surface: 123.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00836994
CHEMDIV-ZINC00188355