MMsINC Database Search


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MMsINC code: MMs02687498

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)-c1cc(ccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-21-14-7-5-11(6-8-14)12-3-2-4-13(9-12)16(20)17-10-15(18)19/h2-9H,10H2,1H3,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2026 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -4.26406	SlogP: 0.8419	Reactive groups: 0

Topological Properties
Globularity: 0.0321071	Sterimol/B1: 2.43964	Sterimol/B2: 2.93502	Sterimol/B3: 3.27592
Sterimol/B4: 6.40674	Sterimol/L: 18.4605

Surface and Volume Properties
Accessible surface: 531.569	Positive charged surface: 309.013	Negative charged surface: 218.33	Volume: 268.25
Hydrophobic surface: 385.6	Hydrophilic surface: 145.969

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:

MMs02687497
PUBCHEM-ZINC00464956