MMsINC Database Search


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MMsINC code: MMs00846873

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H11NO3/c13-10-2-1-7-12(10)9-5-3-8(4-6-9)11(14)15/h3-6H,1-2,7H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8158 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -1.94336	SlogP: 0.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0267499	Sterimol/B1: 2.44605	Sterimol/B2: 2.65453	Sterimol/B3: 3.02842
Sterimol/B4: 5.34421	Sterimol/L: 12.6631

Surface and Volume Properties
Accessible surface: 389.66	Positive charged surface: 211.931	Negative charged surface: 177.729	Volume: 189.375
Hydrophobic surface: 262.627	Hydrophilic surface: 127.033

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:

MMs00846872
CHEMDIV-ZINC00257699