MMsINC Database Search


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MMsINC code: MMs00482069

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2908 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.79466	SlogP: -0.2908	Reactive groups: 0

Topological Properties
Globularity: 0.251348	Sterimol/B1: 2.57581	Sterimol/B2: 3.53715	Sterimol/B3: 4.14074
Sterimol/B4: 6.41374	Sterimol/L: 11.3698

Surface and Volume Properties
Accessible surface: 389.338	Positive charged surface: 198.835	Negative charged surface: 190.503	Volume: 181.375
Hydrophobic surface: 264.202	Hydrophilic surface: 125.136

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

MMs00482068
BACHEM-ZINC00135398