MMsINC Database Search


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MMsINC code: MMs02366089

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

Oc1cc2c(cc1C)C(CCC2(C)C)(C)C

InChI:

InChI=1/C15H22O/c1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3/h8-9,16H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.529 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.12052	SlogP: 4.04962	Reactive groups: 0

Topological Properties
Globularity: 0.215881	Sterimol/B1: 3.49183	Sterimol/B2: 3.73427	Sterimol/B3: 4.87833
Sterimol/B4: 4.91775	Sterimol/L: 11.0669

Surface and Volume Properties
Accessible surface: 436.848	Positive charged surface: 298.47	Negative charged surface: 138.378	Volume: 241.125
Hydrophobic surface: 324.179	Hydrophilic surface: 112.669

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.