MMsINC Database Search


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MMsINC code: MMs00764773

Type: Neutral
Formula: C₂₄H₃₁NO₄

SMILES:

O1CCC(CC1)(CNC(=O)c1cc(OC)c(OCCCC)cc1)c1ccccc1

InChI:

InChI=1/C24H31NO4/c1-3-4-14-29-21-11-10-19(17-22(21)27-2)23(26)25-18-24(12-15-28-16-13-24)20-8-6-5-7-9-20/h5-11,17H,3-4,12-16,18H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.106 kcal/mol

Physical Properties
Molecular Weight: 397.515 g/mol	logS: -4.94948	SlogP: 4.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0908201	Sterimol/B1: 3.98051	Sterimol/B2: 4.47582	Sterimol/B3: 5.87254
Sterimol/B4: 8.75009	Sterimol/L: 18.951

Surface and Volume Properties
Accessible surface: 715.493	Positive charged surface: 522.144	Negative charged surface: 193.348	Volume: 403.5
Hydrophobic surface: 632.194	Hydrophilic surface: 83.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.