MMsINC Database Search


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MMsINC code: MMs00090546

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)=87.2872 kcal/mol

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

Topological Properties
Globularity: 0.108699	Sterimol/B1: 2.21807	Sterimol/B2: 2.50232	Sterimol/B3: 6.30928
Sterimol/B4: 7.74157	Sterimol/L: 16.2166

Surface and Volume Properties
Accessible surface: 629.224	Positive charged surface: 423.405	Negative charged surface: 205.818	Volume: 336.125
Hydrophobic surface: 555.196	Hydrophilic surface: 74.028

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.