MMsINC Database Search


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MMsINC code: MMs02670241

Type: Ionized
Formula: C₁₃H₁₂NO₄-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1cc(ccc1)C(=O)C

InChI:

InChI=1/C13H13NO4/c1-8(15)9-3-2-4-11(5-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3945 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -1.83678	SlogP: -0.008	Reactive groups: 0

Topological Properties
Globularity: 0.0233031	Sterimol/B1: 2.62274	Sterimol/B2: 3.08356	Sterimol/B3: 3.60745
Sterimol/B4: 5.34965	Sterimol/L: 14.7289

Surface and Volume Properties
Accessible surface: 446.466	Positive charged surface: 241.979	Negative charged surface: 204.487	Volume: 224
Hydrophobic surface: 281.454	Hydrophilic surface: 165.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02670240
PUBCHEM-ZINC00386542