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MMsINC code: MMs00537465

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)CCCC(=O)Nc1ccccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H21NO3/c22-19(21-18-12-5-2-6-13-18)14-7-15-20(23)24-16-8-11-17-9-3-1-4-10-17/h1-6,8-13H,7,14-16H2,(H,21,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0393 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.23447	SlogP: 4.052	Reactive groups: 1

Topological Properties
Globularity: 0.010668	Sterimol/B1: 2.62383	Sterimol/B2: 3.29132	Sterimol/B3: 3.67587
Sterimol/B4: 4.83409	Sterimol/L: 23.1815

Surface and Volume Properties
Accessible surface: 653.654	Positive charged surface: 393.475	Negative charged surface: 260.179	Volume: 329.875
Hydrophobic surface: 552.437	Hydrophilic surface: 101.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.