MMsINC Database Search


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MMsINC code: MMs00081956

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C(N1CCc2c1cccc2)CCC(=O)[O-]

InChI:

InChI=1/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0236 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -1.68498	SlogP: 0.10577	Reactive groups: 0

Topological Properties
Globularity: 0.0286696	Sterimol/B1: 2.38429	Sterimol/B2: 2.39534	Sterimol/B3: 2.96746
Sterimol/B4: 6.30069	Sterimol/L: 13.4528

Surface and Volume Properties
Accessible surface: 422.563	Positive charged surface: 247.636	Negative charged surface: 174.927	Volume: 208
Hydrophobic surface: 294.793	Hydrophilic surface: 127.77

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:

MMs00081955
ASINEX-ZINC00143134