MMsINC Database Search


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MMsINC code: MMs00517834

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OC(C#CC(O)(C)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C18H18O2/c1-17(19,15-9-5-3-6-10-15)13-14-18(2,20)16-11-7-4-8-12-16/h3-12,19-20H,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1269 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.30392	SlogP: 3.42821	Reactive groups: 0

Topological Properties
Globularity: 0.176032	Sterimol/B1: 2.375	Sterimol/B2: 3.65779	Sterimol/B3: 4.41407
Sterimol/B4: 7.16488	Sterimol/L: 12.344

Surface and Volume Properties
Accessible surface: 538.748	Positive charged surface: 298.667	Negative charged surface: 240.08	Volume: 279.125
Hydrophobic surface: 428.107	Hydrophilic surface: 110.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.