MMsINC Database Search


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MMsINC code: MMs03283543

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

O=C1CCCC1C(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18O2/c20-17-13-7-12-16(17)18(14-8-3-1-4-9-14)19(21)15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8966 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -3.91585	SlogP: 4.0223	Reactive groups: 0

Topological Properties
Globularity: 0.241801	Sterimol/B1: 2.56479	Sterimol/B2: 3.59234	Sterimol/B3: 4.19849
Sterimol/B4: 9.22256	Sterimol/L: 13.1522

Surface and Volume Properties
Accessible surface: 511.541	Positive charged surface: 300.651	Negative charged surface: 210.89	Volume: 286.125
Hydrophobic surface: 467.345	Hydrophilic surface: 44.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.