MMsINC Database Search


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MMsINC code: MMs01536478

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)N1CCCCC1CC)=O

InChI:

InChI=1/C22H25NO4/c1-2-19-5-3-4-14-23(19)21(25)15-27-22(26)18-8-6-16(7-9-18)17-10-12-20(24)13-11-17/h6-13,19,24H,2-5,14-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.575 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.18075	SlogP: 4.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0141488	Sterimol/B1: 2.42574	Sterimol/B2: 2.54686	Sterimol/B3: 3.56746
Sterimol/B4: 7.90569	Sterimol/L: 20.6743

Surface and Volume Properties
Accessible surface: 657.276	Positive charged surface: 413.095	Negative charged surface: 233.339	Volume: 362
Hydrophobic surface: 523.388	Hydrophilic surface: 133.888

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.