MMsINC Database Search


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MMsINC code: MMs00499687

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

OC(=O)c1ccccc1NCC(=O)c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(11-6-2-1-3-7-11)10-16-13-9-5-4-8-12(13)15(18)19/h1-9,16H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8876 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.24999	SlogP: 2.6796	Reactive groups: 0

Topological Properties
Globularity: 0.00434965	Sterimol/B1: 2.31529	Sterimol/B2: 2.43072	Sterimol/B3: 4.41772
Sterimol/B4: 5.29602	Sterimol/L: 14.9956

Surface and Volume Properties
Accessible surface: 479.429	Positive charged surface: 263.435	Negative charged surface: 215.994	Volume: 243.125
Hydrophobic surface: 354.34	Hydrophilic surface: 125.089

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

MMs00499688
CHEMBLOCK-ZINC00112253