MMsINC Database Search


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MMsINC code: MMs02907487

Type: Neutral
Formula: C₂₅H₃₁NO₄

SMILES:

O(CCCCC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C25H31NO4/c1-5-8-9-16-30-21-14-15-23-22(17-21)24(25(27)29-7-3)18(4)26(23)19-10-12-20(13-11-19)28-6-2/h10-15,17H,5-9,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.52 kcal/mol

Physical Properties
Molecular Weight: 409.526 g/mol	logS: -6.40237	SlogP: 6.08332	Reactive groups: 0

Topological Properties
Globularity: 0.0338009	Sterimol/B1: 3.46946	Sterimol/B2: 3.82741	Sterimol/B3: 4.06032
Sterimol/B4: 12.962	Sterimol/L: 20.9096

Surface and Volume Properties
Accessible surface: 789.379	Positive charged surface: 535.039	Negative charged surface: 248.399	Volume: 425.75
Hydrophobic surface: 670.343	Hydrophilic surface: 119.036

Pharmacophoric Properties
Hydrogen bond donors: 0	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.