MMsINC Database Search


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MMsINC code: MMs01547044

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1cc(OC)c(OCc2ccccc2)cc1)C

InChI:

InChI=1/C23H27NO6/c1-16-12-24(13-17(2)30-16)22(25)15-29-23(26)19-9-10-20(21(11-19)27-3)28-14-18-7-5-4-6-8-18/h4-11,16-17H,12-15H2,1-3H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.216 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -4.64775	SlogP: 3.3332	Reactive groups: 0

Topological Properties
Globularity: 0.0222804	Sterimol/B1: 2.43432	Sterimol/B2: 3.52692	Sterimol/B3: 3.81963
Sterimol/B4: 9.20901	Sterimol/L: 22.3416

Surface and Volume Properties
Accessible surface: 755.72	Positive charged surface: 515.116	Negative charged surface: 240.604	Volume: 401.75
Hydrophobic surface: 615.395	Hydrophilic surface: 140.325

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.