MMsINC Database Search


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MMsINC code: MMs02486216

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O=C(C(=O)Cc1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H18O2/c1-12-9-13(2)17(14(3)10-12)18(20)16(19)11-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2292 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.27227	SlogP: 3.60633	Reactive groups: 1

Topological Properties
Globularity: 0.106928	Sterimol/B1: 2.23706	Sterimol/B2: 4.45844	Sterimol/B3: 5.0066
Sterimol/B4: 5.73646	Sterimol/L: 15.4207

Surface and Volume Properties
Accessible surface: 527.658	Positive charged surface: 297.465	Negative charged surface: 230.193	Volume: 278.125
Hydrophobic surface: 488.042	Hydrophilic surface: 39.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.