MMsINC Database Search


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MMsINC code: MMs03485619

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccccc1\C=C/C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.169 kcal/mol

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

Topological Properties
Globularity: 0.109422	Sterimol/B1: 2.41261	Sterimol/B2: 3.7237	Sterimol/B3: 6.10281
Sterimol/B4: 6.17152	Sterimol/L: 18.2619

Surface and Volume Properties
Accessible surface: 647.036	Positive charged surface: 491.742	Negative charged surface: 155.294	Volume: 341.875
Hydrophobic surface: 594.391	Hydrophilic surface: 52.645

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.