MMsINC Database Search


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MMsINC code: MMs02283909

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1ccc(cc1)CC(C(Cc1ccc(O)cc1)=C)=C

InChI:

InChI=1/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4128 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.41772	SlogP: 3.99534	Reactive groups: 0

Topological Properties
Globularity: 0.296325	Sterimol/B1: 2.09847	Sterimol/B2: 2.32601	Sterimol/B3: 5.94905
Sterimol/B4: 7.06865	Sterimol/L: 11.9837

Surface and Volume Properties
Accessible surface: 505.215	Positive charged surface: 304.368	Negative charged surface: 200.847	Volume: 277
Hydrophobic surface: 357.749	Hydrophilic surface: 147.466

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