MMsINC Database Search


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MMsINC code: MMs02487140

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O1C(=O)C(C(CC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O2/c1-13-12-16(14-8-4-2-5-9-14)17(18(19)20-13)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8631 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.08439	SlogP: 3.8894	Reactive groups: 0

Topological Properties
Globularity: 0.295006	Sterimol/B1: 3.01861	Sterimol/B2: 4.60574	Sterimol/B3: 4.75414
Sterimol/B4: 5.82042	Sterimol/L: 11.046

Surface and Volume Properties
Accessible surface: 476.746	Positive charged surface: 285.396	Negative charged surface: 191.35	Volume: 270.375
Hydrophobic surface: 404.558	Hydrophilic surface: 72.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.