MMsINC Database Search


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MMsINC code: MMs00052282

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCNCC1

InChI:

InChI=1/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5328 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.3102	SlogP: 0.4302	Reactive groups: 0

Topological Properties
Globularity: 0.144913	Sterimol/B1: 2.5365	Sterimol/B2: 3.2843	Sterimol/B3: 3.94996
Sterimol/B4: 7.19784	Sterimol/L: 11.8369

Surface and Volume Properties
Accessible surface: 428.14	Positive charged surface: 303.41	Negative charged surface: 124.731	Volume: 220
Hydrophobic surface: 295.893	Hydrophilic surface: 132.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.