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NCID-ZINC03995578

MMsINC code: MMs02382452

Type: Ionized
Formula: C₅H₈NO₂-

SMILES:

O=C([O-])C1(N)CCC1

InChI:

InChI=1/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1127 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 114.124 g/mol	logS: -0.29234	SlogP: -1.3823	Reactive groups: 0

Topological Properties
Globularity: 0.456682	Sterimol/B1: 3.32637	Sterimol/B2: 3.39705	Sterimol/B3: 3.44167
Sterimol/B4: 4.08972	Sterimol/L: 8.64462

Surface and Volume Properties
Accessible surface: 278.767	Positive charged surface: 59.1207	Negative charged surface: 74.4186	Volume: 108.25
Hydrophobic surface: 145.228	Hydrophilic surface: 133.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02382451
NCID-ZINC03995578