MMsINC Database Search


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MMsINC code: MMs01411317

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C21H23NO4/c1-13(2)16-5-7-18(8-6-16)21(25)26-15(4)20(24)22-19-11-9-17(10-12-19)14(3)23/h5-13,15H,1-4H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.641 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.90688	SlogP: 4.1966	Reactive groups: 0

Topological Properties
Globularity: 0.0337593	Sterimol/B1: 2.50546	Sterimol/B2: 2.9752	Sterimol/B3: 4.89815
Sterimol/B4: 7.30696	Sterimol/L: 19.733

Surface and Volume Properties
Accessible surface: 662.131	Positive charged surface: 391.297	Negative charged surface: 270.834	Volume: 352
Hydrophobic surface: 490.298	Hydrophilic surface: 171.833

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.