MMsINC Database Search


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MMsINC code: MMs00374989

Type: Ionized
Formula: C₁₇H₁₈NO₄-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)C2C1CCCC2

InChI:

InChI=1/C17H19NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,22)/p-1/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.471 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -3.37471	SlogP: 0.52277	Reactive groups: 0

Topological Properties
Globularity: 0.22123	Sterimol/B1: 2.56245	Sterimol/B2: 3.69513	Sterimol/B3: 4.34184
Sterimol/B4: 8.8172	Sterimol/L: 11.6977

Surface and Volume Properties
Accessible surface: 505.098	Positive charged surface: 298.609	Negative charged surface: 206.489	Volume: 284.75
Hydrophobic surface: 378.715	Hydrophilic surface: 126.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00374988
ASINEX-ZINC04825486