MMsINC Database Search


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MMsINC code: MMs03957644

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8339 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.70186	SlogP: 3.0358	Reactive groups: 0

Topological Properties
Globularity: 0.0187411	Sterimol/B1: 2.50609	Sterimol/B2: 3.28084	Sterimol/B3: 3.7782
Sterimol/B4: 5.91223	Sterimol/L: 17.0102

Surface and Volume Properties
Accessible surface: 521.227	Positive charged surface: 316.499	Negative charged surface: 204.728	Volume: 269.25
Hydrophobic surface: 376.452	Hydrophilic surface: 144.775

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03957645
VITASM-ZINC04695744