MMsINC Database Search


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MMsINC code: MMs03539889

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

OC1C=C2c3c(cccc3-c3cc(O)ccc23)C1O

InChI:

InChI=1/C16H12O3/c17-8-4-5-9-12(6-8)10-2-1-3-11-15(10)13(9)7-14(18)16(11)19/h1-7,14,16-19H/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4846 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -3.778	SlogP: 2.12499	Reactive groups: 0

Topological Properties
Globularity: 0.065152	Sterimol/B1: 2.53418	Sterimol/B2: 3.26431	Sterimol/B3: 3.73955
Sterimol/B4: 7.53391	Sterimol/L: 12.4507

Surface and Volume Properties
Accessible surface: 448.254	Positive charged surface: 261.01	Negative charged surface: 175.436	Volume: 234.5
Hydrophobic surface: 294.222	Hydrophilic surface: 154.032

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.