MMsINC Database Search


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MMsINC code: MMs02345284

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OC(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H16O/c1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14/h2-12,15-16H,1H3/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5944 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -3.18704	SlogP: 3.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0832849	Sterimol/B1: 2.41678	Sterimol/B2: 2.52747	Sterimol/B3: 4.64468
Sterimol/B4: 4.69183	Sterimol/L: 14.2506

Surface and Volume Properties
Accessible surface: 437.957	Positive charged surface: 246.706	Negative charged surface: 191.251	Volume: 230
Hydrophobic surface: 395.781	Hydrophilic surface: 42.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.