MMsINC Database Search


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MMsINC code: MMs02320741

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1ccc(cc1CC=C)-c1cc(CC=C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1434 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.40368	SlogP: 4.22174	Reactive groups: 0

Topological Properties
Globularity: 0.0499468	Sterimol/B1: 2.58691	Sterimol/B2: 3.84402	Sterimol/B3: 4.24856
Sterimol/B4: 5.33305	Sterimol/L: 16.4148

Surface and Volume Properties
Accessible surface: 527.36	Positive charged surface: 311.18	Negative charged surface: 204.807	Volume: 279.75
Hydrophobic surface: 367.153	Hydrophilic surface: 160.207

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.