MMsINC Database Search


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MMsINC code: MMs02557706

Type: Neutral
Formula: C₂₃H₂₃ClO₆

SMILES:

Clc1c(cc(OC2=COc3c(ccc(OC(C(OC(C)C)=O)C)c3)C2=O)cc1C)C

InChI:

InChI=1/C23H23ClO6/c1-12(2)28-23(26)15(5)29-16-6-7-18-19(10-16)27-11-20(22(18)25)30-17-8-13(3)21(24)14(4)9-17/h6-12,15H,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.066 kcal/mol

Physical Properties
Molecular Weight: 430.884 g/mol	logS: -6.79594	SlogP: 5.17124	Reactive groups: 1

Topological Properties
Globularity: 0.0664598	Sterimol/B1: 2.24682	Sterimol/B2: 2.4022	Sterimol/B3: 6.4456
Sterimol/B4: 8.6466	Sterimol/L: 20.3409

Surface and Volume Properties
Accessible surface: 725.321	Positive charged surface: 406.041	Negative charged surface: 319.28	Volume: 396
Hydrophobic surface: 585.863	Hydrophilic surface: 139.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.