MMsINC Database Search


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MMsINC code: MMs02846953

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

OC1c2c(-c3c(cccc3)C1O)c(c1c(cccc1)c2CO)C

InChI:

InChI=1/C20H18O3/c1-11-12-6-2-3-7-13(12)16(10-21)18-17(11)14-8-4-5-9-15(14)19(22)20(18)23/h2-9,19-23H,10H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.644 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.62496	SlogP: 3.84532	Reactive groups: 0

Topological Properties
Globularity: 0.094862	Sterimol/B1: 2.1672	Sterimol/B2: 3.72778	Sterimol/B3: 3.74648
Sterimol/B4: 8.02485	Sterimol/L: 14.3087

Surface and Volume Properties
Accessible surface: 509.97	Positive charged surface: 308.746	Negative charged surface: 187.816	Volume: 294.25
Hydrophobic surface: 371.586	Hydrophilic surface: 138.384

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.