MMsINC Database Search


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MMsINC code: MMs02545652

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O(C)c1ccc(NC2(CCCCC2)C(=O)[O-])cc1

InChI:

InChI=1/C14H19NO3/c1-18-12-7-5-11(6-8-12)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7018 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.95915	SlogP: 1.5599	Reactive groups: 0

Topological Properties
Globularity: 0.135259	Sterimol/B1: 3.77399	Sterimol/B2: 4.41492	Sterimol/B3: 4.58452
Sterimol/B4: 4.94258	Sterimol/L: 14.2542

Surface and Volume Properties
Accessible surface: 469.264	Positive charged surface: 318.371	Negative charged surface: 150.893	Volume: 245.75
Hydrophobic surface: 385.098	Hydrophilic surface: 84.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02545651
OAKWOOD-ZINC02545013