MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02570428

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(C(OC(C)C)=O)C)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H25NO4/c1-13(2)25-21(24)16(5)26-18-11-9-17(10-12-18)20(23)22-19-8-6-7-14(3)15(19)4/h6-13,16H,1-5H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.065 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.42944	SlogP: 4.27464	Reactive groups: 0

Topological Properties
Globularity: 0.02956	Sterimol/B1: 3.0087	Sterimol/B2: 3.77959	Sterimol/B3: 4.02684
Sterimol/B4: 5.73761	Sterimol/L: 21.7309

Surface and Volume Properties
Accessible surface: 662.047	Positive charged surface: 401.339	Negative charged surface: 260.709	Volume: 358.5
Hydrophobic surface: 534.034	Hydrophilic surface: 128.013

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.