MMsINC Database Search


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MMsINC code: MMs01587854

Type: Neutral
Formula: C₂₂H₃₃NO₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(OC(C(=O)NC1CCCCC1)C)=O

InChI:

InChI=1/C22H33NO6/c1-5-26-18-13-16(14-19(27-6-2)20(18)28-7-3)22(25)29-15(4)21(24)23-17-11-9-8-10-12-17/h13-15,17H,5-12H2,1-4H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9165 kcal/mol

Physical Properties
Molecular Weight: 407.507 g/mol	logS: -4.8703	SlogP: 3.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0359863	Sterimol/B1: 2.56606	Sterimol/B2: 3.0649	Sterimol/B3: 4.83443
Sterimol/B4: 10.6774	Sterimol/L: 20.1275

Surface and Volume Properties
Accessible surface: 767.599	Positive charged surface: 571.015	Negative charged surface: 196.584	Volume: 409.75
Hydrophobic surface: 601.062	Hydrophilic surface: 166.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.