MMsINC Database Search


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MMsINC code: MMs03033032

Type: Ionized
Formula: C₉H₁₄NO₃-

SMILES:

O=C1NCC(CC)C(C1)CC(=O)[O-]

InChI:

InChI=1/C9H15NO3/c1-2-6-5-10-8(11)3-7(6)4-9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.902 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -0.92717	SlogP: -0.7113	Reactive groups: 0

Topological Properties
Globularity: 0.226718	Sterimol/B1: 2.12527	Sterimol/B2: 2.86462	Sterimol/B3: 3.83506
Sterimol/B4: 6.59192	Sterimol/L: 10.6842

Surface and Volume Properties
Accessible surface: 372.342	Positive charged surface: 235.894	Negative charged surface: 136.448	Volume: 178.125
Hydrophobic surface: 186.433	Hydrophilic surface: 185.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03033031
PUBCHEM-ZINC03646539