MMsINC Database Search


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MMsINC code: MMs02342762

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

Oc1c(cccc1CCC)-c1ccccc1

InChI:

InChI=1/C15H16O/c1-2-7-13-10-6-11-14(15(13)16)12-8-4-3-5-9-12/h3-6,8-11,16H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9827 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -4.64022	SlogP: 4.01167	Reactive groups: 0

Topological Properties
Globularity: 0.0596794	Sterimol/B1: 2.73324	Sterimol/B2: 2.86018	Sterimol/B3: 3.05087
Sterimol/B4: 6.70365	Sterimol/L: 13.8757

Surface and Volume Properties
Accessible surface: 455.294	Positive charged surface: 279.593	Negative charged surface: 171.853	Volume: 230.25
Hydrophobic surface: 403.065	Hydrophilic surface: 52.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.