MMsINC Database Search


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MMsINC code: MMs02303845

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

OC1CC2CCCc3c2c1ccc3

InChI:

InChI=1/C12H14O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h2,4,6,9,11,13H,1,3,5,7H2/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8381 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.94386	SlogP: 2.63907	Reactive groups: 0

Topological Properties
Globularity: 0.108102	Sterimol/B1: 2.46494	Sterimol/B2: 2.92195	Sterimol/B3: 2.99578
Sterimol/B4: 7.14475	Sterimol/L: 10.1562

Surface and Volume Properties
Accessible surface: 366.908	Positive charged surface: 255.682	Negative charged surface: 111.226	Volume: 182.25
Hydrophobic surface: 321.745	Hydrophilic surface: 45.163

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.