MMsINC Database Search


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MMsINC code: MMs02386977

Type: Ionized
Formula: C₁₁H₁₇N₂O₃-

SMILES:

O=C1NC2CC(CCC2N1)CCCC(=O)[O-]

InChI:

InChI=1/C11H18N2O3/c14-10(15)3-1-2-7-4-5-8-9(6-7)13-11(16)12-8/h7-9H,1-6H2,(H,14,15)(H2,12,13,16)/p-1/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.33603 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -1.43885	SlogP: -0.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0830129	Sterimol/B1: 2.97233	Sterimol/B2: 3.0196	Sterimol/B3: 3.72244
Sterimol/B4: 4.82128	Sterimol/L: 14.7076

Surface and Volume Properties
Accessible surface: 439.802	Positive charged surface: 305.185	Negative charged surface: 134.617	Volume: 214.625
Hydrophobic surface: 230.392	Hydrophilic surface: 209.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02386976
NCID-ZINC04428714