MMsINC Database Search


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MMsINC code: MMs01747863

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O1c2c(C3=C(CCCCC3)C1=O)ccc(OC1CCCCC1=O)c2C

InChI:

InChI=1/C21H24O4/c1-13-18(24-19-10-6-5-9-17(19)22)12-11-15-14-7-3-2-4-8-16(14)21(23)25-20(13)15/h11-12,19H,2-10H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.599 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.74024	SlogP: 4.52222	Reactive groups: 0

Topological Properties
Globularity: 0.0428823	Sterimol/B1: 2.14227	Sterimol/B2: 3.48757	Sterimol/B3: 3.60931
Sterimol/B4: 7.68192	Sterimol/L: 16.6413

Surface and Volume Properties
Accessible surface: 574.659	Positive charged surface: 393.776	Negative charged surface: 180.883	Volume: 326.75
Hydrophobic surface: 492.713	Hydrophilic surface: 81.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.