MMsINC Database Search


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MMsINC code: MMs02414401

Type: Ionized
Formula: C₉H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C9H15NO3/c1-5(2)3-6-4-7(11)10-8(6)9(12)13/h5-6,8H,3-4H2,1-2H3,(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)=28.9069 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -1.99936	SlogP: -0.7129	Reactive groups: 0

Topological Properties
Globularity: 0.185921	Sterimol/B1: 2.09885	Sterimol/B2: 4.27674	Sterimol/B3: 4.58336
Sterimol/B4: 4.86997	Sterimol/L: 10.8267

Surface and Volume Properties
Accessible surface: 376.672	Positive charged surface: 231.758	Negative charged surface: 144.913	Volume: 178.625
Hydrophobic surface: 180.433	Hydrophilic surface: 196.239

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:

MMs02414400
NCID-ZINC04897373