MMsINC Database Search


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MMsINC code: MMs00587261

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OC(=O)C1CCCCC1)c2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7061 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -6.4079	SlogP: 4.72732	Reactive groups: 0

Topological Properties
Globularity: 0.0406378	Sterimol/B1: 2.30471	Sterimol/B2: 2.3737	Sterimol/B3: 4.3382
Sterimol/B4: 6.6073	Sterimol/L: 18.2337

Surface and Volume Properties
Accessible surface: 586.943	Positive charged surface: 414.479	Negative charged surface: 172.464	Volume: 330.375
Hydrophobic surface: 514.051	Hydrophilic surface: 72.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.