MMsINC Database Search


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MMsINC code: MMs00482072

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C(NCC(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5272 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.84877	SlogP: -0.90483	Reactive groups: 0

Topological Properties
Globularity: 0.0790156	Sterimol/B1: 2.68388	Sterimol/B2: 3.36023	Sterimol/B3: 3.80889
Sterimol/B4: 4.55638	Sterimol/L: 13.3192

Surface and Volume Properties
Accessible surface: 402.01	Positive charged surface: 216.179	Negative charged surface: 185.831	Volume: 182.125
Hydrophobic surface: 264.95	Hydrophilic surface: 137.06

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

search links for this molecule:

Parent related molecule:

MMs00482071
BACHEM-ZINC00136391