MMsINC Database Search


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MMsINC code: MMs02366140

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

O(C(=O)C(C(CCCC)c1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C18H26O4/c1-4-7-13-15(14-11-9-8-10-12-14)16(17(19)21-5-2)18(20)22-6-3/h8-12,15-16H,4-7,13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6017 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -4.70803	SlogP: 3.7028	Reactive groups: 0

Topological Properties
Globularity: 0.0926273	Sterimol/B1: 3.08343	Sterimol/B2: 3.59798	Sterimol/B3: 4.59327
Sterimol/B4: 8.42209	Sterimol/L: 14.4635

Surface and Volume Properties
Accessible surface: 603.645	Positive charged surface: 432.743	Negative charged surface: 170.902	Volume: 319.875
Hydrophobic surface: 496.149	Hydrophilic surface: 107.496

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.