MMsINC Database Search


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MMsINC code: MMs00158274

Type: Neutral
Formula: C₂₂H₃₂NO₄+

SMILES:

O1C(COC12CCCCC2)C[N+]1(CCCC1)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H32NO4/c1-25-21(24)19-9-7-18(8-10-19)15-23(13-5-6-14-23)16-20-17-26-22(27-20)11-3-2-4-12-22/h7-10,20H,2-6,11-17H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.55 kcal/mol

Physical Properties
Molecular Weight: 374.501 g/mol	logS: -4.02128	SlogP: 3.926	Reactive groups: 0

Topological Properties
Globularity: 0.0850203	Sterimol/B1: 2.82064	Sterimol/B2: 3.76924	Sterimol/B3: 4.34616
Sterimol/B4: 6.77382	Sterimol/L: 18.7247

Surface and Volume Properties
Accessible surface: 635.528	Positive charged surface: 505.854	Negative charged surface: 129.675	Volume: 378.25
Hydrophobic surface: 572.697	Hydrophilic surface: 62.831

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