MMsINC Database Search


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

MMsINC code: MMs00484442

Type: Neutral
Formula: C₈H₁₃NO₅

SMILES:

O(C(=O)C(NC(=O)C)CCC(O)=O)C

InChI:

InChI=1/C8H13NO5/c1-5(10)9-6(8(13)14-2)3-4-7(11)12/h6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3194 kcal/mol

Physical Properties
Molecular Weight: 203.194 g/mol	logS: -0.25817	SlogP: -0.4711	Reactive groups: 0

Topological Properties
Globularity: 0.127179	Sterimol/B1: 2.01647	Sterimol/B2: 2.85466	Sterimol/B3: 3.53532
Sterimol/B4: 7.36647	Sterimol/L: 12.0616

Surface and Volume Properties
Accessible surface: 410.999	Positive charged surface: 290.114	Negative charged surface: 120.885	Volume: 182.875
Hydrophobic surface: 242.668	Hydrophilic surface: 168.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00484443
BACHEM-ZINC02572074