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MMsINC code: MMs02874739

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CNc1cc(ccc1)-c1ccccc1CCC(O)=O)C

InChI:

InChI=1/C17H19NO3/c1-21-12-18-15-7-4-6-14(11-15)16-8-3-2-5-13(16)9-10-17(19)20/h2-8,11,18H,9-10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2382 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.36865	SlogP: 3.38657	Reactive groups: 0

Topological Properties
Globularity: 0.15638	Sterimol/B1: 2.27308	Sterimol/B2: 4.85125	Sterimol/B3: 5.19951
Sterimol/B4: 5.31037	Sterimol/L: 14.6135

Surface and Volume Properties
Accessible surface: 530.65	Positive charged surface: 352.433	Negative charged surface: 175.579	Volume: 285.875
Hydrophobic surface: 402.452	Hydrophilic surface: 128.198

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02874740
PUBCHEM-ZINC02135289