MMsINC Database Search


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MMsINC code: MMs02175652

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC1C2c3c(C(c4c2cccc4)C1O)cccc3

InChI:

InChI=1/C16H14O2/c17-15-13-9-5-1-2-6-10(9)14(16(15)18)12-8-4-3-7-11(12)13/h1-8,13-18H/t13-,14+,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.599 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -2.83812	SlogP: 1.9992	Reactive groups: 0

Topological Properties
Globularity: 0.40261	Sterimol/B1: 2.09712	Sterimol/B2: 3.23409	Sterimol/B3: 4.82721
Sterimol/B4: 6.1841	Sterimol/L: 11.2288

Surface and Volume Properties
Accessible surface: 436.641	Positive charged surface: 268.113	Negative charged surface: 168.528	Volume: 232.25
Hydrophobic surface: 351.674	Hydrophilic surface: 84.967

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.