MMsINC Database Search


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MMsINC code: MMs02686518

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

o1cccc1\C=C(/C(=O)Nc1ccccc1C(OC)=O)\c1ccccc1

InChI:

InChI=1/C21H17NO4/c1-25-21(24)17-11-5-6-12-19(17)22-20(23)18(14-16-10-7-13-26-16)15-8-3-2-4-9-15/h2-14H,1H3,(H,22,23)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.257 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.77148	SlogP: 4.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0928646	Sterimol/B1: 2.10134	Sterimol/B2: 2.31935	Sterimol/B3: 5.89169
Sterimol/B4: 8.69785	Sterimol/L: 15.9141

Surface and Volume Properties
Accessible surface: 599.062	Positive charged surface: 375.205	Negative charged surface: 223.857	Volume: 331.375
Hydrophobic surface: 553.695	Hydrophilic surface: 45.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.