MMsINC Database Search


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MMsINC code: MMs02313360

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

OC(=O)c1ccccc1N(CC)c1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO4/c1-2-17(13-9-5-3-7-11(13)15(18)19)14-10-6-4-8-12(14)16(20)21/h3-10H,2H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.321 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.40216	SlogP: 3.241	Reactive groups: 0

Topological Properties
Globularity: 0.37371	Sterimol/B1: 2.57243	Sterimol/B2: 3.39755	Sterimol/B3: 6.22902
Sterimol/B4: 6.40681	Sterimol/L: 11.5432

Surface and Volume Properties
Accessible surface: 472.537	Positive charged surface: 282.225	Negative charged surface: 190.312	Volume: 264.5
Hydrophobic surface: 324.377	Hydrophilic surface: 148.16

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.