MMsINC Database Search


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MMsINC code: MMs00004013

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1027 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.59487	SlogP: 0.9537	Reactive groups: 0

Topological Properties
Globularity: 0.0759334	Sterimol/B1: 2.36321	Sterimol/B2: 3.40895	Sterimol/B3: 4.09555
Sterimol/B4: 6.22906	Sterimol/L: 14.999

Surface and Volume Properties
Accessible surface: 495.248	Positive charged surface: 285.247	Negative charged surface: 210.001	Volume: 243.875
Hydrophobic surface: 333.747	Hydrophilic surface: 161.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00004012
ACROSORGANICS-ZINC00105351