MMsINC Database Search


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MMsINC code: MMs02414397

Type: Ionized
Formula: C₉H₁₄NO₃-

SMILES:

O=C1NC(C(=O)[O-])C(C1)CCCC

InChI:

InChI=1/C9H15NO3/c1-2-3-4-6-5-7(11)10-8(6)9(12)13/h6,8H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9021 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -1.99936	SlogP: -0.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0955727	Sterimol/B1: 2.96037	Sterimol/B2: 3.61797	Sterimol/B3: 3.98871
Sterimol/B4: 5.03252	Sterimol/L: 12.0011

Surface and Volume Properties
Accessible surface: 392.311	Positive charged surface: 251.955	Negative charged surface: 140.356	Volume: 178.25
Hydrophobic surface: 211.514	Hydrophilic surface: 180.797

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

search links for this molecule:

Parent related molecule:

MMs02414396
NCID-ZINC04897371