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ENAMINE-ZINC06082962

MMsINC code: MMs01653267

Type: Tautomer
Formula: C₂₄H₃₃NO₃

SMILES:

O(CC(O)CN(Cc1ccccc1O)C1CCCCC1)c1c(cccc1C)C

InChI:

InChI=1/C24H33NO3/c1-18-9-8-10-19(2)24(18)28-17-22(26)16-25(21-12-4-3-5-13-21)15-20-11-6-7-14-23(20)27/h6-11,14,21-22,26-27H,3-5,12-13,15-17H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.77 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.532 g/mol	logS: -4.32864	SlogP: 4.85004	Reactive groups: 0

Topological Properties
Globularity: 0.11022	Sterimol/B1: 2.11514	Sterimol/B2: 5.54773	Sterimol/B3: 6.04629
Sterimol/B4: 8.23107	Sterimol/L: 15.4373

Surface and Volume Properties
Accessible surface: 677.571	Positive charged surface: 451.271	Negative charged surface: 226.3	Volume: 401.875
Hydrophobic surface: 605.959	Hydrophilic surface: 71.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01653266
ENAMINE-ZINC06082962