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MMsINC code: MMs01079549

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O(CCCCCC(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C24H27NO3/c1-17(2)8-4-3-7-15-28-19-13-11-18(12-14-19)23-16-21(24(26)27)20-9-5-6-10-22(20)25-23/h5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2794 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -7.49346	SlogP: 6.1952	Reactive groups: 0

Topological Properties
Globularity: 0.00870818	Sterimol/B1: 2.35294	Sterimol/B2: 3.76938	Sterimol/B3: 4.12254
Sterimol/B4: 6.73007	Sterimol/L: 23.6299

Surface and Volume Properties
Accessible surface: 708.461	Positive charged surface: 450.493	Negative charged surface: 247.418	Volume: 386.125
Hydrophobic surface: 552.83	Hydrophilic surface: 155.631

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01079550
CHEMSTAR-ZINC01883742