MMsINC Database Search


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MMsINC code: MMs02391542

Type: Ionized
Formula: C₁₁H₂₂NO₃+

SMILES:

O1C(C[NH+](CC1C)CC(C(OC)=O)C)C

InChI:

InChI=1/C11H21NO3/c1-8(11(13)14-4)5-12-6-9(2)15-10(3)7-12/h8-10H,5-7H2,1-4H3/p+1/t8-,9+,10+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6419 kcal/mol

Physical Properties
Molecular Weight: 216.301 g/mol	logS: -0.9018	SlogP: -0.5124	Reactive groups: 0

Topological Properties
Globularity: 0.102359	Sterimol/B1: 2.35165	Sterimol/B2: 3.62496	Sterimol/B3: 3.6813
Sterimol/B4: 6.24922	Sterimol/L: 14.3443

Surface and Volume Properties
Accessible surface: 458.737	Positive charged surface: 366.046	Negative charged surface: 92.6909	Volume: 230.125
Hydrophobic surface: 344.895	Hydrophilic surface: 113.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02391541
NCID-ZINC04577775