MMsINC Database Search


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MMsINC code: MMs03374998

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=CC(Cc1ccccc1C(C)C)C

InChI:

InChI=1/C13H18O/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4801 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.04051	SlogP: 3.18747	Reactive groups: 1

Topological Properties
Globularity: 0.216302	Sterimol/B1: 2.49899	Sterimol/B2: 2.96459	Sterimol/B3: 4.48485
Sterimol/B4: 7.1139	Sterimol/L: 10.1437

Surface and Volume Properties
Accessible surface: 413.83	Positive charged surface: 257.437	Negative charged surface: 156.393	Volume: 216.125
Hydrophobic surface: 303.675	Hydrophilic surface: 110.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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.