MMsINC Database Search


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MMsINC code: MMs03186997

Type: Neutral
Formula: C₁₈H₂₆O₃

SMILES:

O(C)c1ccc(cc1)\C=C/C(OCC(CCCC)CC)=O

InChI:

InChI=1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2499 kcal/mol

Physical Properties
Molecular Weight: 290.403 g/mol	logS: -5.11444	SlogP: 4.468	Reactive groups: 0

Topological Properties
Globularity: 0.0622083	Sterimol/B1: 3.02007	Sterimol/B2: 4.29418	Sterimol/B3: 4.48746
Sterimol/B4: 6.51764	Sterimol/L: 16.9495

Surface and Volume Properties
Accessible surface: 596.332	Positive charged surface: 434.195	Negative charged surface: 162.137	Volume: 313.75
Hydrophobic surface: 525.69	Hydrophilic surface: 70.642

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.