MMsINC Database Search


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MMsINC code: MMs02821823

Type: Neutral
Formula: C₂₀H₁₂O₃

SMILES:

O1C2=C1c1c(cc3c4c5c(ccc14)cccc5cc3)C(O)C2O

InChI:

InChI=1/C20H12O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-18,21-22H/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.331 kcal/mol

Physical Properties
Molecular Weight: 300.313 g/mol	logS: -6.87599	SlogP: 3.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0221249	Sterimol/B1: 3.11602	Sterimol/B2: 3.32892	Sterimol/B3: 4.5236
Sterimol/B4: 5.46351	Sterimol/L: 15.1104

Surface and Volume Properties
Accessible surface: 487.938	Positive charged surface: 244.081	Negative charged surface: 210.643	Volume: 274.75
Hydrophobic surface: 401.785	Hydrophilic surface: 86.153

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.