MMsINC Database Search


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MMsINC code: MMs00191907

Type: Neutral
Formula: C₂₂H₃₂N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)C(=O)CCC1CCCC1

InChI:

InChI=1/C22H32N2O5/c1-27-18-14-17(15-19(28-2)21(18)29-3)22(26)24-12-10-23(11-13-24)20(25)9-8-16-6-4-5-7-16/h14-16H,4-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.297 kcal/mol

Physical Properties
Molecular Weight: 404.507 g/mol	logS: -4.47477	SlogP: 2.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0684887	Sterimol/B1: 2.22117	Sterimol/B2: 3.69289	Sterimol/B3: 6.271
Sterimol/B4: 7.49209	Sterimol/L: 18.7342

Surface and Volume Properties
Accessible surface: 719.689	Positive charged surface: 602.695	Negative charged surface: 116.994	Volume: 398.25
Hydrophobic surface: 635.262	Hydrophilic surface: 84.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.