MMsINC Database Search


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MMsINC code: MMs02183166

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

OC(C1CCCCC=C1)c1ccc(cc1)C

InChI:

InChI=1/C15H20O/c1-12-8-10-14(11-9-12)15(16)13-6-4-2-3-5-7-13/h4,6,8-11,13,15-16H,2-3,5,7H2,1H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.841 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.46854	SlogP: 3.87032	Reactive groups: 0

Topological Properties
Globularity: 0.1205	Sterimol/B1: 3.13912	Sterimol/B2: 3.55769	Sterimol/B3: 4.03814
Sterimol/B4: 4.79588	Sterimol/L: 12.7567

Surface and Volume Properties
Accessible surface: 422.389	Positive charged surface: 288.846	Negative charged surface: 133.543	Volume: 230.875
Hydrophobic surface: 374.892	Hydrophilic surface: 47.497

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.