MMsINC Database Search


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MMsINC code: MMs01737759

Type: Neutral
Formula: C₁₆H₁₅ClO₅

SMILES:

ClC(COc1cc2OC(=O)C(CC(OC)=O)=C(c2cc1)C)=C

InChI:

InChI=1/C16H15ClO5/c1-9(17)8-21-11-4-5-12-10(2)13(7-15(18)20-3)16(19)22-14(12)6-11/h4-6H,1,7-8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7078 kcal/mol

Physical Properties
Molecular Weight: 322.744 g/mol	logS: -4.77852	SlogP: 3.1824	Reactive groups: 1

Topological Properties
Globularity: 0.0640002	Sterimol/B1: 2.11794	Sterimol/B2: 2.48708	Sterimol/B3: 4.5457
Sterimol/B4: 6.43904	Sterimol/L: 18.3668

Surface and Volume Properties
Accessible surface: 555.408	Positive charged surface: 311.819	Negative charged surface: 243.589	Volume: 285.875
Hydrophobic surface: 420.681	Hydrophilic surface: 134.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.