MMsINC Database Search


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MMsINC code: MMs02414380

Type: Neutral
Formula: C₈H₁₃NO₃

SMILES:

O=C1NC(C(O)=O)C(C1)CCC

InChI:

InChI=1/C8H13NO3/c1-2-3-5-4-6(10)9-7(5)8(11)12/h5,7H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8209 kcal/mol

Physical Properties
Molecular Weight: 171.196 g/mol	logS: -1.22369	SlogP: 0.3758	Reactive groups: 0

Topological Properties
Globularity: 0.112638	Sterimol/B1: 2.80564	Sterimol/B2: 3.15332	Sterimol/B3: 4.5829
Sterimol/B4: 4.97259	Sterimol/L: 10.6087

Surface and Volume Properties
Accessible surface: 364.684	Positive charged surface: 242.731	Negative charged surface: 121.953	Volume: 163.5
Hydrophobic surface: 171.344	Hydrophilic surface: 193.34

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02414381
NCID-ZINC04897363