MMsINC Database Search


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MMsINC code: MMs02550340

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OC(c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C15H16O/c1-2-12-8-10-14(11-9-12)15(16)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7446 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -3.91294	SlogP: 3.42617	Reactive groups: 0

Topological Properties
Globularity: 0.119062	Sterimol/B1: 3.4397	Sterimol/B2: 3.44948	Sterimol/B3: 3.85196
Sterimol/B4: 4.30637	Sterimol/L: 14.0943

Surface and Volume Properties
Accessible surface: 450.205	Positive charged surface: 258.573	Negative charged surface: 191.631	Volume: 230.125
Hydrophobic surface: 387.671	Hydrophilic surface: 62.534

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.