MMsINC Database Search


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MMsINC code: MMs02185803

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

O=C1\C(=C\c2ccccc2)\C(CCC1=C(C)C)C

InChI:

InChI=1/C17H20O/c1-12(2)15-10-9-13(3)16(17(15)18)11-14-7-5-4-6-8-14/h4-8,11,13H,9-10H2,1-3H3/b16-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.214 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -4.31494	SlogP: 4.4054	Reactive groups: 1

Topological Properties
Globularity: 0.0907492	Sterimol/B1: 2.84524	Sterimol/B2: 2.9447	Sterimol/B3: 4.17095
Sterimol/B4: 5.36274	Sterimol/L: 14.7303

Surface and Volume Properties
Accessible surface: 472.507	Positive charged surface: 299.512	Negative charged surface: 172.995	Volume: 259.375
Hydrophobic surface: 428.71	Hydrophilic surface: 43.797

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

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.