MMsINC Database Search


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MMsINC code: MMs03545986

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC12c3c(CCC1O)cccc3-c1c2cccc1

InChI:

InChI=1/C16H14O2/c17-14-9-8-10-4-3-6-12-11-5-1-2-7-13(11)16(14,18)15(10)12/h1-7,14,17-18H,8-9H2/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7152 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.88778	SlogP: 2.52147	Reactive groups: 0

Topological Properties
Globularity: 0.0853364	Sterimol/B1: 2.96902	Sterimol/B2: 3.77598	Sterimol/B3: 4.91498
Sterimol/B4: 5.71693	Sterimol/L: 11.7254

Surface and Volume Properties
Accessible surface: 427.866	Positive charged surface: 252.57	Negative charged surface: 164.394	Volume: 232.5
Hydrophobic surface: 360.385	Hydrophilic surface: 67.481

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.