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MMsINC code: MMs02702960

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C(=O)Cn1c(ccc1CCC(O)=O)-c1ccccc1)CC

InChI:

InChI=1/C17H19NO4/c1-2-22-17(21)12-18-14(9-11-16(19)20)8-10-15(18)13-6-4-3-5-7-13/h3-8,10H,2,9,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0945 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.91838	SlogP: 3.00177	Reactive groups: 1

Topological Properties
Globularity: 0.0640045	Sterimol/B1: 2.15906	Sterimol/B2: 2.85949	Sterimol/B3: 3.37211
Sterimol/B4: 10.2603	Sterimol/L: 15.1269

Surface and Volume Properties
Accessible surface: 554.15	Positive charged surface: 338.859	Negative charged surface: 215.291	Volume: 294.5
Hydrophobic surface: 404.939	Hydrophilic surface: 149.211

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

MMs02702961
PUBCHEM-ZINC00559580