MMsINC Database Search


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MMsINC code: MMs02457285

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OC1CC(CO)C(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H18O2/c18-11-13-10-16(19)14-8-4-5-9-15(14)17(13)12-6-2-1-3-7-12/h1-9,13,16-19H,10-11H2/t13-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2855 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.05779	SlogP: 2.9596	Reactive groups: 0

Topological Properties
Globularity: 0.203705	Sterimol/B1: 3.37557	Sterimol/B2: 4.1257	Sterimol/B3: 4.34736
Sterimol/B4: 7.24142	Sterimol/L: 11.8672

Surface and Volume Properties
Accessible surface: 465.35	Positive charged surface: 303.658	Negative charged surface: 161.693	Volume: 257.875
Hydrophobic surface: 376.052	Hydrophilic surface: 89.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.