MMsINC Database Search


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MMsINC code: MMs01440854

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C22H27NO5/c1-15-11-20(16(2)23(15)13-19-5-4-10-27-19)21(24)14-28-22(25)12-17-6-8-18(26-3)9-7-17/h6-9,11,19H,4-5,10,12-14H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3767 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -3.63674	SlogP: 3.52751	Reactive groups: 1

Topological Properties
Globularity: 0.037683	Sterimol/B1: 2.20223	Sterimol/B2: 2.42137	Sterimol/B3: 5.64539
Sterimol/B4: 6.83223	Sterimol/L: 22.3663

Surface and Volume Properties
Accessible surface: 697.997	Positive charged surface: 500.626	Negative charged surface: 197.372	Volume: 382.125
Hydrophobic surface: 613.663	Hydrophilic surface: 84.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.