MMsINC Database Search


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MMsINC code: MMs02397686

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

OC1(CCCc2c1cc(cc2)C)C

InChI:

InChI=1/C12H16O/c1-9-5-6-10-4-3-7-12(2,13)11(10)8-9/h5-6,8,13H,3-4,7H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6205 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.85789	SlogP: 2.85029	Reactive groups: 0

Topological Properties
Globularity: 0.114853	Sterimol/B1: 3.23324	Sterimol/B2: 3.28477	Sterimol/B3: 3.96954
Sterimol/B4: 5.09475	Sterimol/L: 10.9988

Surface and Volume Properties
Accessible surface: 386.296	Positive charged surface: 259.31	Negative charged surface: 126.986	Volume: 192.875
Hydrophobic surface: 332.228	Hydrophilic surface: 54.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.