MMsINC Database Search


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MMsINC code: MMs01729777

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(=O)NCCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4829 kcal/mol

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

Topological Properties
Globularity: 0.0236317	Sterimol/B1: 2.55409	Sterimol/B2: 4.79184	Sterimol/B3: 5.39804
Sterimol/B4: 6.31284	Sterimol/L: 20.924

Surface and Volume Properties
Accessible surface: 667.116	Positive charged surface: 482.418	Negative charged surface: 184.698	Volume: 340.125
Hydrophobic surface: 589.875	Hydrophilic surface: 77.241

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.