MMsINC Database Search


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MMsINC code: MMs02555251

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O=C([O-])C(C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H13NO4/c1-7(2)10(11(13)14)8-3-5-9(6-4-8)12(15)16/h3-7,10H,1-2H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9885 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -3.69864	SlogP: 1.0843	Reactive groups: 0

Topological Properties
Globularity: 0.181365	Sterimol/B1: 2.05226	Sterimol/B2: 3.23766	Sterimol/B3: 4.17061
Sterimol/B4: 6.24205	Sterimol/L: 12.6539

Surface and Volume Properties
Accessible surface: 416.748	Positive charged surface: 193.229	Negative charged surface: 223.519	Volume: 204.75
Hydrophobic surface: 227.137	Hydrophilic surface: 189.611

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

MMs02555250
OTAVA-ZINC00467517