MMsINC Database Search


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MMsINC code: MMs03724220

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O1C2=C(CCCCCC2C)C(O)=C(C(CC)c2ccccc2)C1=O

InChI:

InChI=1/C21H26O3/c1-3-16(15-11-7-5-8-12-15)18-19(22)17-13-9-4-6-10-14(2)20(17)24-21(18)23/h5,7-8,11-12,14,16,22H,3-4,6,9-10,13H2,1-2H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.859 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.9599	SlogP: 5.4034	Reactive groups: 0

Topological Properties
Globularity: 0.215084	Sterimol/B1: 2.39451	Sterimol/B2: 3.8128	Sterimol/B3: 5.11935
Sterimol/B4: 8.17245	Sterimol/L: 12.6953

Surface and Volume Properties
Accessible surface: 563.488	Positive charged surface: 366.464	Negative charged surface: 197.024	Volume: 328.375
Hydrophobic surface: 475.679	Hydrophilic surface: 87.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.