MMsINC Database Search


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MMsINC code: MMs02344751

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OCc1ccccc1C(=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C17H18O2/c1-11-8-13(3)16(9-12(11)2)17(19)15-7-5-4-6-14(15)10-18/h4-9,18H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3848 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.65047	SlogP: 3.60156	Reactive groups: 0

Topological Properties
Globularity: 0.165968	Sterimol/B1: 3.24498	Sterimol/B2: 4.06771	Sterimol/B3: 4.26496
Sterimol/B4: 4.6063	Sterimol/L: 13.6143

Surface and Volume Properties
Accessible surface: 491.249	Positive charged surface: 300.751	Negative charged surface: 190.498	Volume: 263.375
Hydrophobic surface: 417.588	Hydrophilic surface: 73.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.