MMsINC Database Search


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MMsINC code: MMs03547146

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

OC1c2c-3c(cc4c2cccc4)C(O)C(O)c2c-3c(ccc2)C1O

InChI:

InChI=1/C20H16O4/c21-17-11-6-3-7-12-14(11)15-13(19(17)23)8-9-4-1-2-5-10(9)16(15)20(24)18(12)22/h1-8,17-24H/t17-,18-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.178 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.0709	SlogP: 3.0496	Reactive groups: 0

Topological Properties
Globularity: 0.057634	Sterimol/B1: 3.29115	Sterimol/B2: 3.40164	Sterimol/B3: 4.42944
Sterimol/B4: 6.23031	Sterimol/L: 14.0219

Surface and Volume Properties
Accessible surface: 502.824	Positive charged surface: 282.647	Negative charged surface: 203.254	Volume: 291.375
Hydrophobic surface: 351.532	Hydrophilic surface: 151.292

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