MMsINC Database Search


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MMsINC code: MMs01580381

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1ccc(cc1)C(OC(C(=O)Nc1ccccc1C(CC)C)C)=O

InChI:

InChI=1/C20H23NO4/c1-4-13(2)17-7-5-6-8-18(17)21-19(23)14(3)25-20(24)15-9-11-16(22)12-10-15/h5-14,22H,4H2,1-3H3,(H,21,23)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4755 kcal/mol

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

Topological Properties
Globularity: 0.0727094	Sterimol/B1: 1.99737	Sterimol/B2: 2.46212	Sterimol/B3: 5.91015
Sterimol/B4: 8.65414	Sterimol/L: 17.6041

Surface and Volume Properties
Accessible surface: 632.903	Positive charged surface: 380.257	Negative charged surface: 252.646	Volume: 338.625
Hydrophobic surface: 464.117	Hydrophilic surface: 168.786

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.