MMsINC Database Search


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MMsINC code: MMs03913053

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC1Cc2ccc(cc2)C(O)Cc2ccc1cc2

InChI:

InChI=1/C16H16O2/c17-15-9-11-1-5-13(6-2-11)16(18)10-12-3-7-14(15)8-4-12/h1-8,15-18H,9-10H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=248.502 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -2.94016	SlogP: 2.74314	Reactive groups: 0

Topological Properties
Globularity: 0.304141	Sterimol/B1: 2.097	Sterimol/B2: 2.45824	Sterimol/B3: 4.78239
Sterimol/B4: 4.81376	Sterimol/L: 10.7473

Surface and Volume Properties
Accessible surface: 397.667	Positive charged surface: 267.024	Negative charged surface: 130.643	Volume: 227.625
Hydrophobic surface: 306.446	Hydrophilic surface: 91.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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.