MMsINC Database Search


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MMsINC code: MMs01469182

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H23NO3/c1-15-8-6-7-11-18(15)20(23)24-14-19(22)21-16(2)12-13-17-9-4-3-5-10-17/h3-11,16H,12-14H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7277 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.77145	SlogP: 3.28929	Reactive groups: 0

Topological Properties
Globularity: 0.0463877	Sterimol/B1: 2.30863	Sterimol/B2: 3.29056	Sterimol/B3: 4.12778
Sterimol/B4: 7.50515	Sterimol/L: 19.7136

Surface and Volume Properties
Accessible surface: 632.486	Positive charged surface: 388.385	Negative charged surface: 244.101	Volume: 333.875
Hydrophobic surface: 547.424	Hydrophilic surface: 85.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.