MMsINC Database Search


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MMsINC code: MMs02742054

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(C=CC1(C)C)c1OC3C(c1cc2)COc1cc(O)ccc13

InChI:

InChI=1/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3812 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.43188	SlogP: 4.2816	Reactive groups: 0

Topological Properties
Globularity: 0.0755647	Sterimol/B1: 2.00274	Sterimol/B2: 3.90313	Sterimol/B3: 5.40015
Sterimol/B4: 5.6212	Sterimol/L: 16.4087

Surface and Volume Properties
Accessible surface: 551.527	Positive charged surface: 362.982	Negative charged surface: 188.545	Volume: 303
Hydrophobic surface: 432.855	Hydrophilic surface: 118.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.