MMsINC Database Search


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MMsINC code: MMs01330613

Type: Neutral
Formula: C₂₃H₃₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N1CC2(CC(CC1C2)(C)C)C)=O

InChI:

InChI=1/C23H33NO6/c1-22(2)10-16-11-23(3,13-22)14-24(16)19(25)12-30-20(26)9-15-7-17(27-4)21(29-6)18(8-15)28-5/h7-8,16H,9-14H2,1-6H3/t16-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.045 kcal/mol

Physical Properties
Molecular Weight: 419.518 g/mol	logS: -4.4591	SlogP: 3.22527	Reactive groups: 1

Topological Properties
Globularity: 0.0564531	Sterimol/B1: 3.88525	Sterimol/B2: 4.09994	Sterimol/B3: 4.76171
Sterimol/B4: 7.87319	Sterimol/L: 19.8489

Surface and Volume Properties
Accessible surface: 737.078	Positive charged surface: 588.725	Negative charged surface: 148.353	Volume: 414
Hydrophobic surface: 598.542	Hydrophilic surface: 138.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.