MMsINC Database Search


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MMsINC code: MMs02312727

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O(C(=O)C(C[NH2+]CCc1ccccc1)C)C

InChI:

InChI=1/C13H19NO2/c1-11(13(15)16-2)10-14-9-8-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1068 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.65432	SlogP: 0.60157	Reactive groups: 0

Topological Properties
Globularity: 0.0518094	Sterimol/B1: 2.00629	Sterimol/B2: 3.02746	Sterimol/B3: 3.68594
Sterimol/B4: 5.54487	Sterimol/L: 16.9619

Surface and Volume Properties
Accessible surface: 504.267	Positive charged surface: 360.324	Negative charged surface: 143.943	Volume: 241.75
Hydrophobic surface: 425.468	Hydrophilic surface: 78.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02312726
NCID-ZINC01677769