MMsINC Database Search


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MMsINC code: MMs02257639

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)C[NH2+]C1CC1

InChI:

InChI=1/C13H19NO3/c1-15-11-6-9(8-14-10-4-5-10)7-12(16-2)13(11)17-3/h6-7,10,14H,4-5,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9826 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -1.80451	SlogP: 1.2046	Reactive groups: 0

Topological Properties
Globularity: 0.0556037	Sterimol/B1: 2.34422	Sterimol/B2: 3.10871	Sterimol/B3: 3.25416
Sterimol/B4: 9.3482	Sterimol/L: 14.5039

Surface and Volume Properties
Accessible surface: 503.442	Positive charged surface: 426.861	Negative charged surface: 76.5813	Volume: 249.5
Hydrophobic surface: 412.95	Hydrophilic surface: 90.492

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

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:

MMs02257638
NCID-ZINC01605433