MMsINC Database Search


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MMsINC code: MMs00106285

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(=O)Nc1ccccc1C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C17H17NO4/c1-12-5-3-4-6-14(12)18-17(20)11-22-15-8-7-13(10-19)9-16(15)21-2/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.464 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.64865	SlogP: 2.83362	Reactive groups: 1

Topological Properties
Globularity: 0.0152732	Sterimol/B1: 2.21318	Sterimol/B2: 2.44902	Sterimol/B3: 3.30698
Sterimol/B4: 7.50039	Sterimol/L: 17.1959

Surface and Volume Properties
Accessible surface: 561.552	Positive charged surface: 367.227	Negative charged surface: 194.325	Volume: 289.5
Hydrophobic surface: 448.817	Hydrophilic surface: 112.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.