MMsINC Database Search


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MMsINC code: MMs00045147

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O1CCN(CC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7652 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.83362	SlogP: -0.1133	Reactive groups: 0

Topological Properties
Globularity: 0.067989	Sterimol/B1: 2.43039	Sterimol/B2: 3.02917	Sterimol/B3: 3.62972
Sterimol/B4: 4.82281	Sterimol/L: 12.7352

Surface and Volume Properties
Accessible surface: 402.713	Positive charged surface: 257.162	Negative charged surface: 145.552	Volume: 195.5
Hydrophobic surface: 285.315	Hydrophilic surface: 117.398

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

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Parent related molecule:

MMs00045146
APOLLO-ZINC00158848