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MMsINC code: MMs02613058

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1CCc2cc(ccc12)CN(C(=O)c1ccccc1C(O)=O)C1CC1

InChI:

InChI=1/C20H19NO4/c22-19(16-3-1-2-4-17(16)20(23)24)21(15-6-7-15)12-13-5-8-18-14(11-13)9-10-25-18/h1-5,8,11,15H,6-7,9-10,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.852 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -3.94895	SlogP: 3.39087	Reactive groups: 0

Topological Properties
Globularity: 0.271191	Sterimol/B1: 2.44815	Sterimol/B2: 2.82904	Sterimol/B3: 6.73326
Sterimol/B4: 9.07045	Sterimol/L: 13.5107

Surface and Volume Properties
Accessible surface: 536.532	Positive charged surface: 347.422	Negative charged surface: 189.109	Volume: 320
Hydrophobic surface: 400.409	Hydrophilic surface: 136.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02613059
PEAKDALE-ZINC01503018