MMsINC Database Search


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MMsINC code: MMs01584131

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1cc(ccc1)C(OC(C(=O)Nc1ccccc1C(CC)C)C)=O

InChI:

InChI=1/C20H23NO4/c1-4-13(2)17-10-5-6-11-18(17)21-19(23)14(3)25-20(24)15-8-7-9-16(22)12-15/h5-14,22H,4H2,1-3H3,(H,21,23)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1952 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.43443	SlogP: 4.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0587011	Sterimol/B1: 2.01563	Sterimol/B2: 4.02448	Sterimol/B3: 4.39403
Sterimol/B4: 8.62114	Sterimol/L: 17.1822

Surface and Volume Properties
Accessible surface: 634.003	Positive charged surface: 383.948	Negative charged surface: 250.055	Volume: 338.875
Hydrophobic surface: 464.504	Hydrophilic surface: 169.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.