MMsINC Database Search


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MMsINC code: MMs02667461

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O1C(OC(C)C1C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18O2/c1-13-14(2)19-17(18-13,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4146 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.27084	SlogP: 4.023	Reactive groups: 0

Topological Properties
Globularity: 0.345978	Sterimol/B1: 2.27343	Sterimol/B2: 2.91642	Sterimol/B3: 4.75339
Sterimol/B4: 8.88017	Sterimol/L: 11.8551

Surface and Volume Properties
Accessible surface: 485.254	Positive charged surface: 301.321	Negative charged surface: 183.933	Volume: 265.375
Hydrophobic surface: 443.171	Hydrophilic surface: 42.083

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.