MMsINC Database Search


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MMsINC code: MMs02273453

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

O(C(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H16O/c1-12-8-10-15(11-9-12)16-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.885 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -4.00429	SlogP: 4.23052	Reactive groups: 0

Topological Properties
Globularity: 0.0765008	Sterimol/B1: 2.86113	Sterimol/B2: 3.49598	Sterimol/B3: 4.12247
Sterimol/B4: 4.44111	Sterimol/L: 14.8348

Surface and Volume Properties
Accessible surface: 460.613	Positive charged surface: 268.616	Negative charged surface: 191.998	Volume: 232.75
Hydrophobic surface: 439.817	Hydrophilic surface: 20.796

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.