MMsINC Database Search


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MMsINC code: MMs03522273

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC1c2c(C=CC1O)c(c1c(cccc1)c2C)C

InChI:

InChI=1/C16H16O2/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14(17)16(15)18/h3-8,14,16-18H,1-2H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9388 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.4073	SlogP: 2.97324	Reactive groups: 0

Topological Properties
Globularity: 0.0819574	Sterimol/B1: 1.969	Sterimol/B2: 3.26501	Sterimol/B3: 3.83931
Sterimol/B4: 7.74297	Sterimol/L: 12.2794

Surface and Volume Properties
Accessible surface: 439.517	Positive charged surface: 265.054	Negative charged surface: 164.488	Volume: 239.375
Hydrophobic surface: 340.829	Hydrophilic surface: 98.688

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