MMsINC Database Search


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MMsINC code: MMs02305248

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

O=C([O-])c1cc([n+]([O-])cc1CC)C

InChI:

InChI=1/C9H11NO3/c1-3-7-5-10(13)6(2)4-8(7)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3275 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -1.67896	SlogP: -0.44571	Reactive groups: 0

Topological Properties
Globularity: 0.0748358	Sterimol/B1: 2.26793	Sterimol/B2: 3.50209	Sterimol/B3: 3.5951
Sterimol/B4: 5.84896	Sterimol/L: 11.0544

Surface and Volume Properties
Accessible surface: 362.192	Positive charged surface: 180.344	Negative charged surface: 181.848	Volume: 169.625
Hydrophobic surface: 233.647	Hydrophilic surface: 128.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02305247
NCID-ZINC01669104