MMsINC Database Search


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MMsINC code: MMs03950735

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OCc1ccc(cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C15H16O/c1-11-3-6-15(9-12(11)2)14-7-4-13(10-16)5-8-14/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2157 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -4.53012	SlogP: 3.72914	Reactive groups: 0

Topological Properties
Globularity: 0.0166316	Sterimol/B1: 2.55518	Sterimol/B2: 2.83984	Sterimol/B3: 3.46363
Sterimol/B4: 4.91751	Sterimol/L: 14.7404

Surface and Volume Properties
Accessible surface: 459.699	Positive charged surface: 260.533	Negative charged surface: 188.545	Volume: 229.625
Hydrophobic surface: 396.112	Hydrophilic surface: 63.587

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

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.