MMsINC Database Search


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MMsINC code: MMs00492620

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C17H17NO4/c1-22-17(21)15(11-12-7-9-14(19)10-8-12)18-16(20)13-5-3-2-4-6-13/h2-10,15,19H,11H2,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1079 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.4066	SlogP: 1.90627	Reactive groups: 0

Topological Properties
Globularity: 0.141958	Sterimol/B1: 2.01805	Sterimol/B2: 3.47458	Sterimol/B3: 3.94154
Sterimol/B4: 11.6145	Sterimol/L: 12.7053

Surface and Volume Properties
Accessible surface: 555.237	Positive charged surface: 339.202	Negative charged surface: 216.035	Volume: 286
Hydrophobic surface: 442.948	Hydrophilic surface: 112.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.