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SIAL-ZINC03132104

MMsINC code: MMs03915345

Type: Neutral
Formula: C₄H₉NO₃

SMILES:

OC(=O)C(NO)CC

InChI:

InChI=1/C4H9NO3/c1-2-3(5-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5529 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 119.12 g/mol	logS: 0.38989	SlogP: -0.1716	Reactive groups: 0

Topological Properties
Globularity: 0.189915	Sterimol/B1: 2.45572	Sterimol/B2: 2.9147	Sterimol/B3: 2.97811
Sterimol/B4: 5.08162	Sterimol/L: 8.82115

Surface and Volume Properties
Accessible surface: 288.395	Positive charged surface: 195.33	Negative charged surface: 93.0646	Volume: 110.25
Hydrophobic surface: 101.649	Hydrophilic surface: 186.746

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs03915346
SIAL-ZINC03132104