MMsINC Database Search


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MMsINC code: MMs03522187

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1C2C1c1c(C(O)C2O)c(c2c(ccc3c2cccc3)c1C)C

InChI:

InChI=1/C20H18O3/c1-9-12-8-7-11-5-3-4-6-13(11)14(12)10(2)15-16(9)19-20(23-19)18(22)17(15)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)=142.736 kcal/mol

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

Topological Properties
Globularity: 0.0622822	Sterimol/B1: 2.11869	Sterimol/B2: 3.01448	Sterimol/B3: 3.85095
Sterimol/B4: 7.71671	Sterimol/L: 14.2236

Surface and Volume Properties
Accessible surface: 507.69	Positive charged surface: 284.678	Negative charged surface: 204.659	Volume: 293.375
Hydrophobic surface: 397.449	Hydrophilic surface: 110.241

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.