MMsINC Database Search


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MMsINC code: MMs01741256

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O=C(C1C(C(=O)c2ccccc2)C1C)c1ccccc1

InChI:

InChI=1/C18H16O2/c1-12-15(17(19)13-8-4-2-5-9-13)16(12)18(20)14-10-6-3-7-11-14/h2-12,15-16H,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4397 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.16783	SlogP: 3.6343	Reactive groups: 0

Topological Properties
Globularity: 0.113815	Sterimol/B1: 2.17478	Sterimol/B2: 2.87775	Sterimol/B3: 4.99427
Sterimol/B4: 6.88126	Sterimol/L: 15.8474

Surface and Volume Properties
Accessible surface: 516.625	Positive charged surface: 274.972	Negative charged surface: 241.653	Volume: 272
Hydrophobic surface: 468.91	Hydrophilic surface: 47.715

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.