MMsINC Database Search


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MMsINC code: MMs02370350

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O=C1CCC(C(=O)c2ccccc2)C1c1ccccc1

InChI:

InChI=1/C18H16O2/c19-16-12-11-15(17(16)13-7-3-1-4-8-13)18(20)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3062 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -3.71408	SlogP: 3.6322	Reactive groups: 0

Topological Properties
Globularity: 0.215517	Sterimol/B1: 2.34394	Sterimol/B2: 3.44968	Sterimol/B3: 4.58704
Sterimol/B4: 8.03553	Sterimol/L: 12.6603

Surface and Volume Properties
Accessible surface: 498.724	Positive charged surface: 262.44	Negative charged surface: 236.284	Volume: 267.75
Hydrophobic surface: 435.937	Hydrophilic surface: 62.787

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.