MMsINC Database Search


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MMsINC code: MMs00868169

Type: Neutral
Formula: C₂₅H₃₁NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C(OC1CCCCC1)=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C25H31NO4/c1-17(2)22-14-9-18(3)15-23(22)29-16-24(27)26-20-12-10-19(11-13-20)25(28)30-21-7-5-4-6-8-21/h9-15,17,21H,4-8,16H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.452 kcal/mol

Physical Properties
Molecular Weight: 409.526 g/mol	logS: -6.94939	SlogP: 5.62542	Reactive groups: 0

Topological Properties
Globularity: 0.023229	Sterimol/B1: 2.4778	Sterimol/B2: 2.62143	Sterimol/B3: 4.59409
Sterimol/B4: 8.43708	Sterimol/L: 22.2986

Surface and Volume Properties
Accessible surface: 757.632	Positive charged surface: 517.688	Negative charged surface: 239.944	Volume: 420
Hydrophobic surface: 641.893	Hydrophilic surface: 115.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.