MMsINC Database Search


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MMsINC code: MMs03459576

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1C2C1c1c(ccc3c1c(cc1c3cccc1)CC)C(O)C2O

InChI:

InChI=1/C20H18O3/c1-2-10-9-11-5-3-4-6-12(11)13-7-8-14-16(15(10)13)19-20(23-19)18(22)17(14)21/h3-9,17-22H,2H2,1H3/t17-,18+,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.579 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.11214	SlogP: 3.59417	Reactive groups: 1

Topological Properties
Globularity: 0.0647989	Sterimol/B1: 2.38672	Sterimol/B2: 3.64306	Sterimol/B3: 3.74899
Sterimol/B4: 8.6652	Sterimol/L: 14.2115

Surface and Volume Properties
Accessible surface: 501.821	Positive charged surface: 293.345	Negative charged surface: 187.011	Volume: 290.25
Hydrophobic surface: 378.231	Hydrophilic surface: 123.59

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.