MMsINC Database Search


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MMsINC code: MMs03958703

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NCC(=O)[O-])c1ccc(cc1)CCCC

InChI:

InChI=1/C13H17NO3/c1-2-3-4-10-5-7-11(8-6-10)13(17)14-9-12(15)16/h5-8H,2-4,9H2,1H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2778 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.80688	SlogP: 0.50887	Reactive groups: 0

Topological Properties
Globularity: 0.0441281	Sterimol/B1: 2.28944	Sterimol/B2: 3.38701	Sterimol/B3: 4.4348
Sterimol/B4: 4.9995	Sterimol/L: 17.3063

Surface and Volume Properties
Accessible surface: 483.584	Positive charged surface: 291.529	Negative charged surface: 192.055	Volume: 233.75
Hydrophobic surface: 326.688	Hydrophilic surface: 156.896

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:

MMs03958702
VITASM-ZINC04704048