MMsINC Database Search


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MMsINC code: MMs02266014

Type: Neutral
Formula: C₆H₉NO₄

SMILES:

OC(=O)C1(N)CC(C1)C(O)=O

InChI:

InChI=1/C6H9NO4/c7-6(5(10)11)1-3(2-6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.628 kcal/mol

Physical Properties
Molecular Weight: 159.141 g/mol	logS: 0.41756	SlogP: -0.7369	Reactive groups: 0

Topological Properties
Globularity: 0.185983	Sterimol/B1: 2.4828	Sterimol/B2: 2.97344	Sterimol/B3: 4.02204
Sterimol/B4: 4.12992	Sterimol/L: 10.537

Surface and Volume Properties
Accessible surface: 323.515	Positive charged surface: 133.513	Negative charged surface: 98.5732	Volume: 135
Hydrophobic surface: 93.6738	Hydrophilic surface: 229.8412

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02266015
NCID-ZINC01616555