MMsINC Database Search


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MMsINC code: MMs02365959

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

O=C1C(CCC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O/c18-17-15(13-7-3-1-4-8-13)11-12-16(17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7029 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -3.88213	SlogP: 3.9169	Reactive groups: 0

Topological Properties
Globularity: 0.105993	Sterimol/B1: 2.65826	Sterimol/B2: 3.73684	Sterimol/B3: 3.95507
Sterimol/B4: 4.97039	Sterimol/L: 14.8255

Surface and Volume Properties
Accessible surface: 474.778	Positive charged surface: 266.793	Negative charged surface: 207.985	Volume: 248.5
Hydrophobic surface: 445.123	Hydrophilic surface: 29.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.