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MMsINC code: MMs02898712

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(CC=C)c1ccc(cc1C)CNc1ccccc1C(O)=O

InChI:

InChI=1/C18H19NO3/c1-3-10-22-17-9-8-14(11-13(17)2)12-19-16-7-5-4-6-15(16)18(20)21/h3-9,11,19H,1,10,12H2,2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8473 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.62572	SlogP: 4.13652	Reactive groups: 0

Topological Properties
Globularity: 0.0914297	Sterimol/B1: 2.07661	Sterimol/B2: 4.69355	Sterimol/B3: 4.83806
Sterimol/B4: 5.99147	Sterimol/L: 18.5827

Surface and Volume Properties
Accessible surface: 576.325	Positive charged surface: 349.641	Negative charged surface: 226.684	Volume: 299.5
Hydrophobic surface: 417.328	Hydrophilic surface: 158.997

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

MMs02898713
PUBCHEM-ZINC02546407