MMsINC Database Search


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MMsINC code: MMs03198007

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C20H23NO3/c1-15(13-16-7-5-4-6-8-16)21-20(22)12-10-17-9-11-18(23-2)19(14-17)24-3/h4-12,14-15H,13H2,1-3H3,(H,21,22)/b12-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.448 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.29417	SlogP: 3.46437	Reactive groups: 0

Topological Properties
Globularity: 0.153178	Sterimol/B1: 2.57887	Sterimol/B2: 3.99637	Sterimol/B3: 5.06136
Sterimol/B4: 7.59163	Sterimol/L: 15.4852

Surface and Volume Properties
Accessible surface: 590.305	Positive charged surface: 408.182	Negative charged surface: 182.124	Volume: 333.125
Hydrophobic surface: 539.131	Hydrophilic surface: 51.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.