MMsINC Database Search


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MMsINC code: MMs00589968

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(C)C)cc1O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3537 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.74998	SlogP: 3.2059	Reactive groups: 0

Topological Properties
Globularity: 0.0450668	Sterimol/B1: 2.67378	Sterimol/B2: 3.89974	Sterimol/B3: 4.7134
Sterimol/B4: 4.75802	Sterimol/L: 18.2787

Surface and Volume Properties
Accessible surface: 563.396	Positive charged surface: 344.386	Negative charged surface: 219.01	Volume: 287.625
Hydrophobic surface: 423.87	Hydrophilic surface: 139.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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.