MMsINC Database Search


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MMsINC code: MMs02219677

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

O=C(C)c1ccc(cc1)C1CC1c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H18O2/c1-12(20)14-3-7-16(8-4-14)18-11-19(18)17-9-5-15(6-10-17)13(2)21/h3-10,18-19H,11H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3858 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -4.9139	SlogP: 4.3629	Reactive groups: 0

Topological Properties
Globularity: 0.0492881	Sterimol/B1: 2.8259	Sterimol/B2: 3.48645	Sterimol/B3: 3.94429
Sterimol/B4: 4.14156	Sterimol/L: 18.5212

Surface and Volume Properties
Accessible surface: 543.415	Positive charged surface: 287.415	Negative charged surface: 256	Volume: 288.125
Hydrophobic surface: 442.333	Hydrophilic surface: 101.082

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.