MMsINC Database Search


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MMsINC code: MMs01231081

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-7,9-10H,8,11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3965 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.57849	SlogP: 1.62997	Reactive groups: 0

Topological Properties
Globularity: 0.0401103	Sterimol/B1: 2.91833	Sterimol/B2: 4.49567	Sterimol/B3: 4.51081
Sterimol/B4: 4.66878	Sterimol/L: 18.8299

Surface and Volume Properties
Accessible surface: 552.819	Positive charged surface: 327.397	Negative charged surface: 225.421	Volume: 284.875
Hydrophobic surface: 432.681	Hydrophilic surface: 120.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01231080
ENAMINE-ZINC00466102