MMsINC Database Search


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MMsINC code: MMs02363868

Type: Neutral
Formula: C₁₉H₁₈O

SMILES:

O=C(C=1CCCCC=1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H18O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1,3-4,7-9,11-14H,2,5-6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1951 kcal/mol

Physical Properties
Molecular Weight: 262.352 g/mol	logS: -5.88815	SlogP: 5.0367	Reactive groups: 1

Topological Properties
Globularity: 0.0403807	Sterimol/B1: 3.27687	Sterimol/B2: 3.44904	Sterimol/B3: 3.62149
Sterimol/B4: 5.66176	Sterimol/L: 16.1858

Surface and Volume Properties
Accessible surface: 514.014	Positive charged surface: 282.025	Negative charged surface: 221.607	Volume: 277.375
Hydrophobic surface: 469.268	Hydrophilic surface: 44.746

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.