MMsINC Database Search


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MMsINC code: MMs02183159

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC(C1CCC=C1)c1ccc(cc1)C

InChI:

InChI=1/C13H16O/c1-10-6-8-12(9-7-10)13(14)11-4-2-3-5-11/h2,4,6-9,11,13-14H,3,5H2,1H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9466 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.4381	SlogP: 3.09012	Reactive groups: 0

Topological Properties
Globularity: 0.0896209	Sterimol/B1: 2.58506	Sterimol/B2: 3.74156	Sterimol/B3: 3.74968
Sterimol/B4: 4.45867	Sterimol/L: 13.0526

Surface and Volume Properties
Accessible surface: 415.148	Positive charged surface: 261.491	Negative charged surface: 153.657	Volume: 207
Hydrophobic surface: 346.629	Hydrophilic surface: 68.519

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.