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MMsINC code: MMs03912462

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C18H19NO4/c1-13(20)19-17(18(21)22)11-14-7-9-16(10-8-14)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,19,20)(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7492 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.41396	SlogP: 2.66377	Reactive groups: 0

Topological Properties
Globularity: 0.0541357	Sterimol/B1: 2.24198	Sterimol/B2: 3.56621	Sterimol/B3: 3.61528
Sterimol/B4: 7.2778	Sterimol/L: 17.6321

Surface and Volume Properties
Accessible surface: 589.332	Positive charged surface: 338.968	Negative charged surface: 250.365	Volume: 304.625
Hydrophobic surface: 454.392	Hydrophilic surface: 134.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03912463
SIAL-ZINC00399541