MMsINC Database Search


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MMsINC code: MMs01874025

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OC(=O)C1C2N(CCC2)c2c(C1)cccc2

InChI:

InChI=1/C13H15NO2/c15-13(16)10-8-9-4-1-2-5-11(9)14-7-3-6-12(10)14/h1-2,4-5,10,12H,3,6-8H2,(H,15,16)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4082 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -1.80086	SlogP: 1.91227	Reactive groups: 0

Topological Properties
Globularity: 0.0695551	Sterimol/B1: 2.67884	Sterimol/B2: 3.11404	Sterimol/B3: 4.01042
Sterimol/B4: 5.53846	Sterimol/L: 11.0317

Surface and Volume Properties
Accessible surface: 411.423	Positive charged surface: 274.753	Negative charged surface: 136.67	Volume: 211.625
Hydrophobic surface: 318.95	Hydrophilic surface: 92.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01874026
IBS-ZINC04000489