MMsINC Database Search


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MMsINC code: MMs01081660

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C=C1C(OC2(OC1=O)CCCC2)=O

InChI:

InChI=1/C19H15ClO5/c20-13-5-3-12(4-6-13)16-8-7-14(23-16)11-15-17(21)24-19(25-18(15)22)9-1-2-10-19/h3-8,11H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3927 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -6.73195	SlogP: 4.3537	Reactive groups: 0

Topological Properties
Globularity: 0.0375519	Sterimol/B1: 3.38907	Sterimol/B2: 3.43576	Sterimol/B3: 4.55024
Sterimol/B4: 7.19212	Sterimol/L: 15.8377

Surface and Volume Properties
Accessible surface: 572.795	Positive charged surface: 285.6	Negative charged surface: 287.195	Volume: 314.75
Hydrophobic surface: 491.681	Hydrophilic surface: 81.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.