MMsINC Database Search


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MMsINC code: MMs02390810

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CC)C(=O)N1CCCCC1C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-2-25-20(23)22-16-10-9-15-19(22)21(24,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19,24H,2,9-10,15-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.661 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.14856	SlogP: 4.245	Reactive groups: 0

Topological Properties
Globularity: 0.232118	Sterimol/B1: 2.94448	Sterimol/B2: 5.99285	Sterimol/B3: 6.08573
Sterimol/B4: 6.23744	Sterimol/L: 15.0525

Surface and Volume Properties
Accessible surface: 581.714	Positive charged surface: 399.003	Negative charged surface: 182.711	Volume: 337.75
Hydrophobic surface: 536.513	Hydrophilic surface: 45.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.