MMsINC Database Search


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MMsINC code: MMs00073798

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C20H23NO4/c1-23-17-8-4-15(5-9-17)7-11-20(22)21-13-12-16-6-10-18(24-2)19(14-16)25-3/h4-11,14H,12-13H2,1-3H3,(H,21,22)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5999 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.01734	SlogP: 3.08447	Reactive groups: 0

Topological Properties
Globularity: 0.041928	Sterimol/B1: 2.13689	Sterimol/B2: 4.25241	Sterimol/B3: 5.16903
Sterimol/B4: 5.82906	Sterimol/L: 22.4556

Surface and Volume Properties
Accessible surface: 666.056	Positive charged surface: 474.904	Negative charged surface: 191.152	Volume: 342.25
Hydrophobic surface: 586.073	Hydrophilic surface: 79.983

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