MMsINC Database Search


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MMsINC code: MMs00526264

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

Oc1c2c(c3n(CCC=4CCCCC=4)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C24H27NO3/c1-3-28-24(27)22-16(2)25(14-13-17-9-5-4-6-10-17)23-19-12-8-7-11-18(19)21(26)15-20(22)23/h7-9,11-12,15,26H,3-6,10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7375 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -6.0744	SlogP: 6.14212	Reactive groups: 0

Topological Properties
Globularity: 0.0423728	Sterimol/B1: 2.15924	Sterimol/B2: 2.73073	Sterimol/B3: 4.72679
Sterimol/B4: 9.57243	Sterimol/L: 17.6984

Surface and Volume Properties
Accessible surface: 659.819	Positive charged surface: 423.787	Negative charged surface: 220.915	Volume: 382.75
Hydrophobic surface: 545.106	Hydrophilic surface: 114.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.