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MMsINC code: MMs02365915

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(C(O)=O)(C)c1ccccc1

InChI:

InChI=1/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,18,21)(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.69878	SlogP: 3.4907	Reactive groups: 0

Topological Properties
Globularity: 0.095496	Sterimol/B1: 2.50477	Sterimol/B2: 2.74578	Sterimol/B3: 5.69385
Sterimol/B4: 6.76758	Sterimol/L: 16.4624

Surface and Volume Properties
Accessible surface: 547.36	Positive charged surface: 313.086	Negative charged surface: 234.274	Volume: 285.5
Hydrophobic surface: 415.249	Hydrophilic surface: 132.111

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02365916
NCID-ZINC01758361