MMsINC Database Search


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MMsINC code: MMs02793616

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H20O2/c1-12(2)15-5-7-16(8-6-15)18(19)20-17-10-13(3)9-14(4)11-17/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4293 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.95114	SlogP: 4.64604	Reactive groups: 0

Topological Properties
Globularity: 0.0479617	Sterimol/B1: 2.25857	Sterimol/B2: 3.46431	Sterimol/B3: 3.84924
Sterimol/B4: 7.10344	Sterimol/L: 16.3229

Surface and Volume Properties
Accessible surface: 553.268	Positive charged surface: 341.556	Negative charged surface: 211.711	Volume: 284.25
Hydrophobic surface: 483.026	Hydrophilic surface: 70.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.