MMsINC Database Search


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MMsINC code: MMs02674733

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(Nc1ccccc1CC)CCCC(=O)[O-]

InChI:

InChI=1/C13H17NO3/c1-2-10-6-3-4-7-11(10)14-12(15)8-5-9-13(16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7314 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.48456	SlogP: 1.10767	Reactive groups: 0

Topological Properties
Globularity: 0.0325099	Sterimol/B1: 2.17056	Sterimol/B2: 2.55373	Sterimol/B3: 3.47729
Sterimol/B4: 7.53002	Sterimol/L: 15.492

Surface and Volume Properties
Accessible surface: 479.015	Positive charged surface: 281.681	Negative charged surface: 197.334	Volume: 233.5
Hydrophobic surface: 328.814	Hydrophilic surface: 150.201

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:

MMs02674732
PUBCHEM-ZINC00398457