MMsINC Database Search


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MMsINC code: MMs02189213

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₅

SMILES:

ClC1=C(C)C2(Oc3c(C2=O)c(C)c(Cl)c(O)c3)C(=O)CC1=O

InChI:

InChI=1/C15H10Cl2O5/c1-5-11-9(3-7(18)12(5)16)22-15(14(11)21)6(2)13(17)8(19)4-10(15)20/h3,18H,4H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8634 kcal/mol

Physical Properties
Molecular Weight: 341.146 g/mol	logS: -4.46888	SlogP: 2.83152	Reactive groups: 1

Topological Properties
Globularity: 0.203799	Sterimol/B1: 2.13908	Sterimol/B2: 3.54774	Sterimol/B3: 5.08054
Sterimol/B4: 6.54585	Sterimol/L: 14.2411

Surface and Volume Properties
Accessible surface: 493.297	Positive charged surface: 204.987	Negative charged surface: 288.311	Volume: 266.875
Hydrophobic surface: 343.002	Hydrophilic surface: 150.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.