MMsINC Database Search


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MMsINC code: MMs00519010

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O1C(CCc2ccccc2)(C)C(O)(N(CCc2cc(OC)c(OC)cc2)C1=O)C

InChI:

InChI=1/C23H29NO5/c1-22(14-12-17-8-6-5-7-9-17)23(2,26)24(21(25)29-22)15-13-18-10-11-19(27-3)20(16-18)28-4/h5-11,16,26H,12-15H2,1-4H3/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.586 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -4.35189	SlogP: 3.79844	Reactive groups: 0

Topological Properties
Globularity: 0.0692294	Sterimol/B1: 2.16227	Sterimol/B2: 3.41307	Sterimol/B3: 6.03552
Sterimol/B4: 6.62919	Sterimol/L: 20.7843

Surface and Volume Properties
Accessible surface: 691.862	Positive charged surface: 472.321	Negative charged surface: 219.542	Volume: 396.25
Hydrophobic surface: 564.299	Hydrophilic surface: 127.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.