MMsINC Database Search


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MMsINC code: MMs02848835

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1CCC(c2c1cc(cc2C)C)C

InChI:

InChI=1/C13H18O/c1-8-6-10(3)13-9(2)4-5-12(14)11(13)7-8/h6-7,9,12,14H,4-5H2,1-3H3/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.56 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.51982	SlogP: 3.32964	Reactive groups: 0

Topological Properties
Globularity: 0.136431	Sterimol/B1: 3.26611	Sterimol/B2: 3.54838	Sterimol/B3: 4.60231
Sterimol/B4: 5.5849	Sterimol/L: 11.0504

Surface and Volume Properties
Accessible surface: 406.344	Positive charged surface: 282.389	Negative charged surface: 123.955	Volume: 206.5
Hydrophobic surface: 345.777	Hydrophilic surface: 60.567

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.