MMsINC Database Search


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MMsINC code: MMs02053629

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)CCC)\C=C/C(=O)[O-]

InChI:

InChI=1/C13H15NO3/c1-2-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17/h4-9H,2-3H2,1H3,(H,14,15)(H,16,17)/p-1/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.3953 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -3.85344	SlogP: 0.88367	Reactive groups: 0

Topological Properties
Globularity: 0.0259192	Sterimol/B1: 2.46618	Sterimol/B2: 3.29489	Sterimol/B3: 4.04563
Sterimol/B4: 4.42744	Sterimol/L: 15.4434

Surface and Volume Properties
Accessible surface: 470.092	Positive charged surface: 264.199	Negative charged surface: 205.893	Volume: 228.25
Hydrophobic surface: 311.658	Hydrophilic surface: 158.434

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:

MMs02053628
IFLAB-ZINC04482931