MMsINC Database Search


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MMsINC code: MMs03372049

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NCCCCCC(=O)[O-])c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4162 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.74845	SlogP: 1.03512	Reactive groups: 0

Topological Properties
Globularity: 0.0171706	Sterimol/B1: 2.56847	Sterimol/B2: 2.9081	Sterimol/B3: 3.08782
Sterimol/B4: 5.40999	Sterimol/L: 18.8767

Surface and Volume Properties
Accessible surface: 525.33	Positive charged surface: 324.622	Negative charged surface: 200.709	Volume: 251.5
Hydrophobic surface: 380.14	Hydrophilic surface: 145.19

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:

MMs03372048
PUBCHEM-ZINC05754943