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SIAL-ZINC03132104

MMsINC code: MMs03915346

Type: Ionized
Formula: C₄H₈NO₃-

SMILES:

O=C([O-])C(NO)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1113 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 118.112 g/mol	logS: 0.12944	SlogP: -1.5063	Reactive groups: 0

Topological Properties
Globularity: 0.237136	Sterimol/B1: 2.85499	Sterimol/B2: 3.09905	Sterimol/B3: 3.62781
Sterimol/B4: 3.81938	Sterimol/L: 8.48822

Surface and Volume Properties
Accessible surface: 271.447	Positive charged surface: 143.904	Negative charged surface: 127.543	Volume: 106.625
Hydrophobic surface: 107.287	Hydrophilic surface: 164.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03915345
SIAL-ZINC03132104