MMsINC Database Search


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MMsINC code: MMs02110340

Type: Ionized
Formula: C₁₅H₁₄NO₄-

SMILES:

O=C1CCCC(=O)C1\C=N\C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,11,14H,4,7-8H2,(H,19,20)/p-1/b16-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0728 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -2.27568	SlogP: 0.5822	Reactive groups: 0

Topological Properties
Globularity: 0.0943747	Sterimol/B1: 2.53504	Sterimol/B2: 3.35061	Sterimol/B3: 4.18317
Sterimol/B4: 6.28017	Sterimol/L: 15.1355

Surface and Volume Properties
Accessible surface: 505.879	Positive charged surface: 269.646	Negative charged surface: 236.233	Volume: 254.375
Hydrophobic surface: 350.042	Hydrophilic surface: 155.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02110337
KEYORGANICS-ZINC02509216