MMsINC Database Search


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MMsINC code: MMs01483518

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccc(cc1NC(=O)C(OC(=O)CCC)c1ccccc1)C

InChI:

InChI=1/C20H23NO4/c1-4-8-18(22)25-19(15-9-6-5-7-10-15)20(23)21-16-13-14(2)11-12-17(16)24-3/h5-7,9-13,19H,4,8H2,1-3H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8484 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.01169	SlogP: 4.12222	Reactive groups: 1

Topological Properties
Globularity: 0.0593361	Sterimol/B1: 3.5	Sterimol/B2: 4.24675	Sterimol/B3: 4.26981
Sterimol/B4: 8.4596	Sterimol/L: 16.8082

Surface and Volume Properties
Accessible surface: 641.448	Positive charged surface: 433.709	Negative charged surface: 207.738	Volume: 341
Hydrophobic surface: 558.062	Hydrophilic surface: 83.386

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.