MMsINC Database Search


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MMsINC code: MMs02440697

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C1CC2C(CC1)CCCC2

InChI:

InChI=1/C18H22O4/c19-17(20)15-7-3-4-8-16(15)18(21)22-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-8,12-14H,1-2,5-6,9-11H2,(H,19,20)/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6479 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -5.16599	SlogP: 3.9005	Reactive groups: 0

Topological Properties
Globularity: 0.0832773	Sterimol/B1: 3.15029	Sterimol/B2: 3.5002	Sterimol/B3: 4.31725
Sterimol/B4: 6.58783	Sterimol/L: 15.1136

Surface and Volume Properties
Accessible surface: 542.183	Positive charged surface: 366.906	Negative charged surface: 175.276	Volume: 294.875
Hydrophobic surface: 438.7	Hydrophilic surface: 103.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02440698
NCID-ZINC05104362