MMsINC Database Search


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MMsINC code: MMs01826806

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

O1C(C1(CCCC)C(OCC)=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C18H26O4/c1-5-7-12-18(17(19)20-6-2)16(22-18)14-8-10-15(11-9-14)21-13(3)4/h8-11,13,16H,5-7,12H2,1-4H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8334 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -4.64952	SlogP: 4.1327	Reactive groups: 1

Topological Properties
Globularity: 0.0702063	Sterimol/B1: 2.55027	Sterimol/B2: 3.809	Sterimol/B3: 4.19379
Sterimol/B4: 8.00159	Sterimol/L: 17.8191

Surface and Volume Properties
Accessible surface: 604.718	Positive charged surface: 416.24	Negative charged surface: 188.478	Volume: 320.375
Hydrophobic surface: 463.563	Hydrophilic surface: 141.155

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

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.