MMsINC Database Search


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MMsINC code: MMs03246645

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C(C(C(OC)=O)C(=O)C(C(OC)=O)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20O6/c1-25-20(23)15-17(22)16(21(24)26-2)19(14-11-7-4-8-12-14)27-18(15)13-9-5-3-6-10-13/h3-12,15-16,18-19H,1-2H3/t15-,16+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2683 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.07847	SlogP: 2.8377	Reactive groups: 0

Topological Properties
Globularity: 0.165834	Sterimol/B1: 2.23863	Sterimol/B2: 2.96234	Sterimol/B3: 4.65073
Sterimol/B4: 10.7396	Sterimol/L: 13.8073

Surface and Volume Properties
Accessible surface: 575.343	Positive charged surface: 367.981	Negative charged surface: 207.362	Volume: 342.125
Hydrophobic surface: 502.079	Hydrophilic surface: 73.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.