MMsINC Database Search


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MMsINC code: MMs03120040

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC1CCN(CC1)c1ccccc1C(O)=O

InChI:

InChI=1/C12H15NO3/c14-9-5-7-13(8-6-9)11-4-2-1-3-10(11)12(15)16/h1-4,9,14H,5-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7891 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.63153	SlogP: 1.3459	Reactive groups: 0

Topological Properties
Globularity: 0.142336	Sterimol/B1: 3.47091	Sterimol/B2: 3.48053	Sterimol/B3: 3.77019
Sterimol/B4: 6.34946	Sterimol/L: 12.534

Surface and Volume Properties
Accessible surface: 419.792	Positive charged surface: 289.069	Negative charged surface: 130.723	Volume: 211.5
Hydrophobic surface: 281.518	Hydrophilic surface: 138.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.