MMsINC Database Search


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MMsINC code: MMs03524657

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1C2C1c1c(ccc3c1c(cc1c3cccc1C)C)C(O)C2O

InChI:

InChI=1/C20H18O3/c1-9-4-3-5-11-12-6-7-13-16(15(12)10(2)8-14(9)11)19-20(23-19)18(22)17(13)21/h3-8,17-22H,1-2H3/t17-,18-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.12 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.07084	SlogP: 3.64864	Reactive groups: 1

Topological Properties
Globularity: 0.039494	Sterimol/B1: 3.13574	Sterimol/B2: 3.48225	Sterimol/B3: 3.60405
Sterimol/B4: 6.20848	Sterimol/L: 14.7565

Surface and Volume Properties
Accessible surface: 504.086	Positive charged surface: 281.198	Negative charged surface: 199.989	Volume: 291.25
Hydrophobic surface: 396.736	Hydrophilic surface: 107.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.