MMsINC Database Search


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MMsINC code: MMs02367359

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

O1C2(CC(c3c(cccc3)C2=O)(C)C)C1c1ccccc1

InChI:

InChI=1/C19H18O2/c1-18(2)12-19(16(20)14-10-6-7-11-15(14)18)17(21-19)13-8-4-3-5-9-13/h3-11,17H,12H2,1-2H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.48 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -5.16525	SlogP: 4.1564	Reactive groups: 1

Topological Properties
Globularity: 0.187255	Sterimol/B1: 2.24304	Sterimol/B2: 2.54919	Sterimol/B3: 5.5059
Sterimol/B4: 7.0503	Sterimol/L: 13.6382

Surface and Volume Properties
Accessible surface: 475.155	Positive charged surface: 270.945	Negative charged surface: 204.21	Volume: 278.625
Hydrophobic surface: 399.161	Hydrophilic surface: 75.994

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.