MMsINC Database Search


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MMsINC code: MMs03304355

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1cc(OC)c(OC)cc1\C=C\c1nccc2c1cccc2

InChI:

InChI=1/C20H19NO3/c1-22-18-13-20(24-3)19(23-2)12-15(18)8-9-17-16-7-5-4-6-14(16)10-11-21-17/h4-13H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.163 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.55596	SlogP: 4.431	Reactive groups: 0

Topological Properties
Globularity: 0.00666258	Sterimol/B1: 2.37639	Sterimol/B2: 2.38647	Sterimol/B3: 2.55187
Sterimol/B4: 9.52177	Sterimol/L: 17.1134

Surface and Volume Properties
Accessible surface: 605.813	Positive charged surface: 433.264	Negative charged surface: 160.046	Volume: 318.75
Hydrophobic surface: 569.837	Hydrophilic surface: 35.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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.