MMsINC Database Search


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MMsINC code: MMs02867952

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1c2c(ccc(OC(=O)C(CCCC)CC)c2)C(=CC1=O)C

InChI:

InChI=1/C18H22O4/c1-4-6-7-13(5-2)18(20)21-14-8-9-15-12(3)10-17(19)22-16(15)11-14/h8-11,13H,4-7H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9699 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -5.91934	SlogP: 4.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0518321	Sterimol/B1: 3.05323	Sterimol/B2: 3.39889	Sterimol/B3: 4.16987
Sterimol/B4: 6.22305	Sterimol/L: 17.6936

Surface and Volume Properties
Accessible surface: 574.745	Positive charged surface: 367.598	Negative charged surface: 207.147	Volume: 303.875
Hydrophobic surface: 439.4	Hydrophilic surface: 135.345

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