MMsINC Database Search


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MMsINC code: MMs02284525

Type: Neutral
Formula: C₁₆H₁₉ClO₅

SMILES:

ClC=1C(Oc2c(ccc(OCC(O)COC(C)C)c2)C=1C)=O

InChI:

InChI=1/C16H19ClO5/c1-9(2)20-7-11(18)8-21-12-4-5-13-10(3)15(17)16(19)22-14(13)6-12/h4-6,9,11,18H,7-8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3987 kcal/mol

Physical Properties
Molecular Weight: 326.776 g/mol	logS: -4.26368	SlogP: 2.849	Reactive groups: 0

Topological Properties
Globularity: 0.0285335	Sterimol/B1: 2.04654	Sterimol/B2: 3.47604	Sterimol/B3: 3.48919
Sterimol/B4: 6.3514	Sterimol/L: 19.2862

Surface and Volume Properties
Accessible surface: 586.072	Positive charged surface: 343.986	Negative charged surface: 242.085	Volume: 298.5
Hydrophobic surface: 423.965	Hydrophilic surface: 162.107

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