MMsINC Database Search


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MMsINC code: MMs02791697

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O(CC)c1ccc(cc1)-c1cc(ccc1)CO

InChI:

InChI=1/C15H16O2/c1-2-17-15-8-6-13(7-9-15)14-5-3-4-12(10-14)11-16/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7667 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.95987	SlogP: 3.511	Reactive groups: 0

Topological Properties
Globularity: 0.0140426	Sterimol/B1: 2.4494	Sterimol/B2: 2.82779	Sterimol/B3: 3.70334
Sterimol/B4: 5.0125	Sterimol/L: 15.0437

Surface and Volume Properties
Accessible surface: 482.136	Positive charged surface: 293.246	Negative charged surface: 177.525	Volume: 237.25
Hydrophobic surface: 387.32	Hydrophilic surface: 94.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.