MMsINC Database Search


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MMsINC code: MMs00005094

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)CC(C)C

InChI:

InChI=1/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6955 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.33108	SlogP: 4.3787	Reactive groups: 0

Topological Properties
Globularity: 0.157574	Sterimol/B1: 2.94484	Sterimol/B2: 3.70989	Sterimol/B3: 4.74857
Sterimol/B4: 6.68667	Sterimol/L: 14.5995

Surface and Volume Properties
Accessible surface: 529.181	Positive charged surface: 318.794	Negative charged surface: 210.387	Volume: 283
Hydrophobic surface: 458.165	Hydrophilic surface: 71.016

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.