MMsINC Database Search


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MMsINC code: MMs02157957

Type: Ionized
Formula: C₁₃H₁₈NO₃+

SMILES:

O1CC[NH+](CC1)Cc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C13H17NO3/c1-16-13(15)12-4-2-3-11(9-12)10-14-5-7-17-8-6-14/h2-4,9H,5-8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3123 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -1.90515	SlogP: 0.1547	Reactive groups: 0

Topological Properties
Globularity: 0.10138	Sterimol/B1: 2.46917	Sterimol/B2: 3.64825	Sterimol/B3: 4.05931
Sterimol/B4: 6.39838	Sterimol/L: 14.6314

Surface and Volume Properties
Accessible surface: 478.862	Positive charged surface: 378.769	Negative charged surface: 100.092	Volume: 237.375
Hydrophobic surface: 401.489	Hydrophilic surface: 77.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02157956
MAYBRIDGE-ZINC01607027