MMsINC Database Search


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MMsINC code: MMs02384892

Type: Neutral
Formula: C₁₈H₁₆O

SMILES:

O=C(C1CCC=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16O/c19-18(15-10-5-2-6-11-15)17-13-7-12-16(17)14-8-3-1-4-9-14/h1-6,8-12,17H,7,13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5747 kcal/mol

Physical Properties
Molecular Weight: 248.325 g/mol	logS: -4.27556	SlogP: 4.3629	Reactive groups: 0

Topological Properties
Globularity: 0.17189	Sterimol/B1: 2.42355	Sterimol/B2: 3.46225	Sterimol/B3: 3.91655
Sterimol/B4: 8.19516	Sterimol/L: 12.7175

Surface and Volume Properties
Accessible surface: 493.953	Positive charged surface: 284.836	Negative charged surface: 209.117	Volume: 261.125
Hydrophobic surface: 464.755	Hydrophilic surface: 29.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.