MMsINC Database Search


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MMsINC code: MMs01235770

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C22H25NO5/c1-5-28-22(25)21-14(2)23(18-8-7-16(24)13-17(18)21)11-10-15-6-9-19(26-3)20(12-15)27-4/h6-9,12-13,24H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.588 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -4.1593	SlogP: 4.35829	Reactive groups: 0

Topological Properties
Globularity: 0.0423762	Sterimol/B1: 2.16794	Sterimol/B2: 2.17063	Sterimol/B3: 5.19074
Sterimol/B4: 9.04387	Sterimol/L: 18.7128

Surface and Volume Properties
Accessible surface: 687.327	Positive charged surface: 471.778	Negative charged surface: 210.868	Volume: 377.25
Hydrophobic surface: 556.845	Hydrophilic surface: 130.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.