MMsINC Database Search


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MMsINC code: MMs00001244

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(N)C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-20-14-9-12(15(17)16(18)19)7-8-13(14)21-10-11-5-3-2-4-6-11/h2-9,15H,10,17H2,1H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8059 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.17475	SlogP: 1.3858	Reactive groups: 0

Topological Properties
Globularity: 0.0422828	Sterimol/B1: 2.31053	Sterimol/B2: 2.5766	Sterimol/B3: 4.58054
Sterimol/B4: 7.31779	Sterimol/L: 16.0796

Surface and Volume Properties
Accessible surface: 539.561	Positive charged surface: 325.631	Negative charged surface: 213.929	Volume: 276.25
Hydrophobic surface: 394.73	Hydrophilic surface: 144.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00001243
ACDBLOCKS-ZINC03676791