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MMsINC code: MMs03173334

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C17H17NO4/c1-22-15(12-8-4-2-5-9-12)14(17(20)21)18-16(19)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1648 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.43739	SlogP: 2.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0913311	Sterimol/B1: 2.22678	Sterimol/B2: 4.02052	Sterimol/B3: 4.21789
Sterimol/B4: 6.97219	Sterimol/L: 16.3932

Surface and Volume Properties
Accessible surface: 536.102	Positive charged surface: 325.966	Negative charged surface: 210.136	Volume: 285.125
Hydrophobic surface: 435.238	Hydrophilic surface: 100.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03173335
PUBCHEM-ZINC04800600