MMsINC Database Search


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MMsINC code: MMs00258967

Type: Ionized
Formula: C₁₄H₂₂NO₃+

SMILES:

o1cccc1\C=C\C(OCC[NH+](C(C)(C)C)C)=O

InChI:

InChI=1/C14H21NO3/c1-14(2,3)15(4)9-11-18-13(16)8-7-12-6-5-10-17-12/h5-8,10H,9,11H2,1-4H3/p+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2643 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -2.87913	SlogP: 1.1492	Reactive groups: 0

Topological Properties
Globularity: 0.0901289	Sterimol/B1: 2.58515	Sterimol/B2: 2.62139	Sterimol/B3: 5.04468
Sterimol/B4: 6.296	Sterimol/L: 16.234

Surface and Volume Properties
Accessible surface: 520.67	Positive charged surface: 343.097	Negative charged surface: 177.573	Volume: 267.875
Hydrophobic surface: 409.076	Hydrophilic surface: 111.594

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

MMs00258966
ASINEX-ZINC01834980