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MMsINC code: MMs02165362

Type: Ionized
Formula: C₈H₁₂NO₃-

SMILES:

O=C(N)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C8H13NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)/p-1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.81839 kcal/mol

Physical Properties
Molecular Weight: 170.188 g/mol	logS: -1.22117	SlogP: -0.972	Reactive groups: 0

Topological Properties
Globularity: 0.151446	Sterimol/B1: 2.57732	Sterimol/B2: 3.02604	Sterimol/B3: 3.33422
Sterimol/B4: 5.86865	Sterimol/L: 9.87588

Surface and Volume Properties
Accessible surface: 337.458	Positive charged surface: 222.773	Negative charged surface: 114.684	Volume: 158.125
Hydrophobic surface: 181.935	Hydrophilic surface: 155.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02165361
MAYBRIDGE-ZINC04321957