MMsINC Database Search


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MMsINC code: MMs02380249

Type: Ionized
Formula: C₁₀H₁₈NO₃+

SMILES:

OC1CC2[NH+](C(CC2)C1C(OC)=O)C

InChI:

InChI=1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0891 kcal/mol

Physical Properties
Molecular Weight: 200.258 g/mol	logS: -0.32914	SlogP: -1.4141	Reactive groups: 0

Topological Properties
Globularity: 0.211247	Sterimol/B1: 2.43624	Sterimol/B2: 2.66747	Sterimol/B3: 4.22568
Sterimol/B4: 5.73379	Sterimol/L: 11.7901

Surface and Volume Properties
Accessible surface: 394.443	Positive charged surface: 341.179	Negative charged surface: 53.2639	Volume: 199
Hydrophobic surface: 302.03	Hydrophilic surface: 92.413

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

MMs02380248
NCID-ZINC02531055