MMsINC Database Search


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MMsINC code: MMs02228710

Type: Ionized
Formula: C₁₀H₁₆NO₃+

SMILES:

O(CC[NH3+])c1c(OC)cccc1OC

InChI:

InChI=1/C10H15NO3/c1-12-8-4-3-5-9(13-2)10(8)14-7-6-11/h3-5H,6-7,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2142 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -1.20299	SlogP: 0.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0746046	Sterimol/B1: 2.23587	Sterimol/B2: 2.44849	Sterimol/B3: 3.28814
Sterimol/B4: 7.12733	Sterimol/L: 10.8225

Surface and Volume Properties
Accessible surface: 412.836	Positive charged surface: 356.849	Negative charged surface: 55.9864	Volume: 200.125
Hydrophobic surface: 344.658	Hydrophilic surface: 68.178

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:

MMs02228709
NCID-ZINC01567710