MMsINC Database Search


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MMsINC code: MMs00939414

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)C)CC

InChI:

InChI=1/C14H15NO3/c1-3-15-12-7-5-4-6-10(12)11(8-9(2)16)13(15)14(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2263 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -2.65251	SlogP: 1.42257	Reactive groups: 1

Topological Properties
Globularity: 0.0731847	Sterimol/B1: 2.37809	Sterimol/B2: 3.08195	Sterimol/B3: 3.60449
Sterimol/B4: 8.04197	Sterimol/L: 11.9477

Surface and Volume Properties
Accessible surface: 444.139	Positive charged surface: 254.769	Negative charged surface: 185.346	Volume: 236.875
Hydrophobic surface: 327.812	Hydrophilic surface: 116.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00939413
CHEMDIV-ZINC04640754