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MMsINC code: MMs02898716

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(CC=C)c1ccc(cc1C)CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H19NO3/c1-3-10-22-17-9-4-14(11-13(17)2)12-19-16-7-5-15(6-8-16)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)=72.5884 kcal/mol

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

Topological Properties
Globularity: 0.0458087	Sterimol/B1: 2.18448	Sterimol/B2: 3.39497	Sterimol/B3: 3.89222
Sterimol/B4: 6.2369	Sterimol/L: 20.4319

Surface and Volume Properties
Accessible surface: 583.929	Positive charged surface: 352.931	Negative charged surface: 230.998	Volume: 299.375
Hydrophobic surface: 406.402	Hydrophilic surface: 177.527

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

MMs02898717
PUBCHEM-ZINC02546413