MMsINC Database Search


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MMsINC code: MMs01725244

Type: Neutral
Formula: C₂₂H₂₉NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(N(C)C)(CC)c1ccccc1)=O

InChI:

InChI=1/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.946 kcal/mol

Physical Properties
Molecular Weight: 387.476 g/mol	logS: -4.11252	SlogP: 4.0478	Reactive groups: 0

Topological Properties
Globularity: 0.0878954	Sterimol/B1: 2.40632	Sterimol/B2: 5.48767	Sterimol/B3: 5.81052
Sterimol/B4: 7.2292	Sterimol/L: 18.1983

Surface and Volume Properties
Accessible surface: 670.383	Positive charged surface: 524.256	Negative charged surface: 146.127	Volume: 386.25
Hydrophobic surface: 599.747	Hydrophilic surface: 70.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.