MMsINC Database Search


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MMsINC code: MMs02676033

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OC(Cc1ccccc1)C(O)Cc1ccccc1

InChI:

InChI=1/C16H18O2/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8901 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -2.8442	SlogP: 2.19354	Reactive groups: 0

Topological Properties
Globularity: 0.0365374	Sterimol/B1: 2.77249	Sterimol/B2: 3.45215	Sterimol/B3: 3.61282
Sterimol/B4: 3.71914	Sterimol/L: 16.4612

Surface and Volume Properties
Accessible surface: 491.915	Positive charged surface: 281.616	Negative charged surface: 210.299	Volume: 253.875
Hydrophobic surface: 433.018	Hydrophilic surface: 58.897

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.