MMsINC Database Search


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MMsINC code: MMs03203202

Type: Ionized
Formula: C₁₁H₁₇N₂O₃-

SMILES:

OCC(Cc1n(cnc1)C)C(CC)C(=O)[O-]

InChI:

InChI=1/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/p-1/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1375 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -0.80005	SlogP: -0.29363	Reactive groups: 0

Topological Properties
Globularity: 0.208986	Sterimol/B1: 2.50355	Sterimol/B2: 3.24155	Sterimol/B3: 4.45565
Sterimol/B4: 6.10374	Sterimol/L: 11.585

Surface and Volume Properties
Accessible surface: 427.982	Positive charged surface: 300.401	Negative charged surface: 127.58	Volume: 223.375
Hydrophobic surface: 270.117	Hydrophilic surface: 157.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03203201
PUBCHEM-ZINC05115004