MMsINC Database Search


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MMsINC code: MMs00004993

Type: Ionized
Formula: C₉H₁₀NO₄-

SMILES:

O(C)c1cc(C(=O)[O-])c(N)cc1OC

InChI:

InChI=1/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3245 kcal/mol

Physical Properties
Molecular Weight: 196.182 g/mol	logS: -1.43637	SlogP: -0.3505	Reactive groups: 0

Topological Properties
Globularity: 0.0277412	Sterimol/B1: 2.12019	Sterimol/B2: 2.38947	Sterimol/B3: 2.38963
Sterimol/B4: 7.78343	Sterimol/L: 11.3043

Surface and Volume Properties
Accessible surface: 383.633	Positive charged surface: 270.819	Negative charged surface: 112.813	Volume: 176.625
Hydrophobic surface: 237.652	Hydrophilic surface: 145.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00004992
ACROSORGANICS-ZINC00154784