MMsINC Database Search


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MMsINC code: MMs02412420

Type: Ionized
Formula: C₁₀H₁₇NO₃

SMILES:

OC1CC2[N+](C(CC2)C1C(=O)[O-])(C)C

InChI:

InChI=1/C10H17NO3/c1-11(2)6-3-4-7(11)9(10(13)14)8(12)5-6/h6-9,12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2399 kcal/mol

Physical Properties
Molecular Weight: 199.25 g/mol	logS: -0.07127	SlogP: -1.2755	Reactive groups: 0

Topological Properties
Globularity: 0.547162	Sterimol/B1: 3.7188	Sterimol/B2: 3.77937	Sterimol/B3: 4.01261
Sterimol/B4: 4.92762	Sterimol/L: 9.96835

Surface and Volume Properties
Accessible surface: 357.522	Positive charged surface: 266.571	Negative charged surface: 90.9514	Volume: 191.875
Hydrophobic surface: 229.527	Hydrophilic surface: 127.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
Chiral centers: 4

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:

MMs02412419
NCID-ZINC04887019