MMsINC Database Search


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MMsINC code: MMs02562429

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(OCC(=O)Nc1ccc(cc1)CCCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H25NO4/c1-3-4-5-17-8-10-18(11-9-17)22-20(23)14-26-21(24)15-25-19-12-6-16(2)7-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3633 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -6.33336	SlogP: 3.89829	Reactive groups: 1

Topological Properties
Globularity: 0.0139207	Sterimol/B1: 2.32734	Sterimol/B2: 2.92824	Sterimol/B3: 4.5565
Sterimol/B4: 5.66219	Sterimol/L: 24.7906

Surface and Volume Properties
Accessible surface: 705.252	Positive charged surface: 460.104	Negative charged surface: 245.149	Volume: 358
Hydrophobic surface: 580.277	Hydrophilic surface: 124.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.