MMsINC Database Search


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MMsINC code: MMs00802061

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(CC=C)c1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H17NO4/c1-3-12-23-14-10-8-13(9-11-14)17(20)19-16-7-5-4-6-15(16)18(21)22-2/h3-11H,1,12H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6289 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.28321	SlogP: 3.2903	Reactive groups: 0

Topological Properties
Globularity: 0.0289361	Sterimol/B1: 2.25144	Sterimol/B2: 2.53453	Sterimol/B3: 3.86079
Sterimol/B4: 8.63649	Sterimol/L: 18.3344

Surface and Volume Properties
Accessible surface: 584.116	Positive charged surface: 363.241	Negative charged surface: 220.876	Volume: 301.375
Hydrophobic surface: 456.483	Hydrophilic surface: 127.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.