MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC04915553

MMsINC code: MMs02415718

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

OC1CCC(NC1CO)CO

InChI:

InChI=1/C7H15NO3/c9-3-5-1-2-7(11)6(4-10)8-5/h5-11H,1-4H2/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.434 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.201 g/mol	logS: 0.69776	SlogP: -1.5475	Reactive groups: 0

Topological Properties
Globularity: 0.18609	Sterimol/B1: 3.12168	Sterimol/B2: 3.12222	Sterimol/B3: 3.15621
Sterimol/B4: 5.70384	Sterimol/L: 9.635

Surface and Volume Properties
Accessible surface: 354.014	Positive charged surface: 288.47	Negative charged surface: 65.5444	Volume: 156.625
Hydrophobic surface: 201.609	Hydrophilic surface: 152.405

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02415719
NCID-ZINC04915553