MMsINC Database Search


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MMsINC code: MMs02596381

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

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

InChI:

InChI=1/C18H20O3/c1-4-20-18(19)14(3)21-17-11-9-16(10-12-17)15-7-5-13(2)6-8-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4999 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.39815	SlogP: 3.99242	Reactive groups: 0

Topological Properties
Globularity: 0.0293822	Sterimol/B1: 2.30346	Sterimol/B2: 2.95839	Sterimol/B3: 4.85325
Sterimol/B4: 5.53088	Sterimol/L: 19.644

Surface and Volume Properties
Accessible surface: 571.293	Positive charged surface: 341.031	Negative charged surface: 218.895	Volume: 293.875
Hydrophobic surface: 485.667	Hydrophilic surface: 85.626

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.