MMsINC Database Search


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MMsINC code: MMs01878063

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

O1CCCOc2c1cc(cc2)C(O)C[NH+](C)C

InChI:

InChI=1/C13H19NO3/c1-14(2)9-11(15)10-4-5-12-13(8-10)17-7-3-6-16-12/h4-5,8,11,15H,3,6-7,9H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5213 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -1.48077	SlogP: 0.1213	Reactive groups: 0

Topological Properties
Globularity: 0.0730082	Sterimol/B1: 2.67196	Sterimol/B2: 3.6538	Sterimol/B3: 3.77889
Sterimol/B4: 5.81932	Sterimol/L: 14.4977

Surface and Volume Properties
Accessible surface: 476.272	Positive charged surface: 397.347	Negative charged surface: 78.9244	Volume: 242.25
Hydrophobic surface: 370.054	Hydrophilic surface: 106.218

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

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:

MMs01878062
IBS-ZINC04063933