MMsINC Database Search


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MMsINC code: MMs01447895

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-3-18(17-12-8-5-9-13-17)20(23)24-14-19(22)21-15(2)16-10-6-4-7-11-16/h4-13,15,18H,3,14H2,1-2H3,(H,21,22)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1214 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.81275	SlogP: 3.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0611137	Sterimol/B1: 2.15202	Sterimol/B2: 2.40614	Sterimol/B3: 5.13864
Sterimol/B4: 7.21525	Sterimol/L: 18.6636

Surface and Volume Properties
Accessible surface: 619.443	Positive charged surface: 384.576	Negative charged surface: 234.867	Volume: 333.125
Hydrophobic surface: 522.755	Hydrophilic surface: 96.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.