MMsINC Database Search


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MMsINC code: MMs01689215

Type: Neutral
Formula: C₁₉H₁₈O

SMILES:

O=C/1c2c(CC\C\1=C\c1ccccc1)c(cc(c2)C)C

InChI:

InChI=1/C19H18O/c1-13-10-14(2)17-9-8-16(19(20)18(17)11-13)12-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4521 kcal/mol

Physical Properties
Molecular Weight: 262.352 g/mol	logS: -5.30018	SlogP: 4.51591	Reactive groups: 1

Topological Properties
Globularity: 0.0580233	Sterimol/B1: 3.17218	Sterimol/B2: 3.30432	Sterimol/B3: 3.42413
Sterimol/B4: 6.14993	Sterimol/L: 15.7689

Surface and Volume Properties
Accessible surface: 511.268	Positive charged surface: 297.181	Negative charged surface: 214.087	Volume: 275.25
Hydrophobic surface: 475.763	Hydrophilic surface: 35.505

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.