MMsINC Database Search


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MMsINC code: MMs01702881

Type: Neutral
Formula: C₂₂H₂₅NO₇

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1ccc(OC)c(OC)c1OC)c1ccccc1

InChI:

InChI=1/C22H25NO7/c1-26-17-10-9-16(19(27-2)20(17)28-3)22(25)30-18(15-7-5-4-6-8-15)21(24)23-11-13-29-14-12-23/h4-10,18H,11-14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.282 kcal/mol

Physical Properties
Molecular Weight: 415.442 g/mol	logS: -4.04371	SlogP: 2.5648	Reactive groups: 0

Topological Properties
Globularity: 0.182175	Sterimol/B1: 2.30852	Sterimol/B2: 3.47028	Sterimol/B3: 7.84937
Sterimol/B4: 8.16947	Sterimol/L: 16.5751

Surface and Volume Properties
Accessible surface: 694.153	Positive charged surface: 536.344	Negative charged surface: 157.809	Volume: 389
Hydrophobic surface: 622.251	Hydrophilic surface: 71.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.