MMsINC Database Search


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MMsINC code: MMs02596375

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(CC)C(OCC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H20O3/c1-3-17(18(19)20-4-2)21-16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4722 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.126	SlogP: 4.0741	Reactive groups: 0

Topological Properties
Globularity: 0.0722343	Sterimol/B1: 2.52669	Sterimol/B2: 3.55874	Sterimol/B3: 5.17594
Sterimol/B4: 6.02227	Sterimol/L: 18.4601

Surface and Volume Properties
Accessible surface: 554.242	Positive charged surface: 328.754	Negative charged surface: 214.135	Volume: 289.25
Hydrophobic surface: 470.891	Hydrophilic surface: 83.351

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.