MMsINC Database Search


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MMsINC code: MMs02633712

Type: Neutral
Formula: C₁₇H₁₃ClO₅

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C=C1C(OC(OC1=O)(C)C)=O

InChI:

InChI=1/C17H13ClO5/c1-17(2)22-15(19)13(16(20)23-17)9-12-6-7-14(21-12)10-4-3-5-11(18)8-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4969 kcal/mol

Physical Properties
Molecular Weight: 332.739 g/mol	logS: -6.43045	SlogP: 3.8195	Reactive groups: 0

Topological Properties
Globularity: 0.0369877	Sterimol/B1: 2.06954	Sterimol/B2: 4.1329	Sterimol/B3: 4.78584
Sterimol/B4: 6.46659	Sterimol/L: 16.2211

Surface and Volume Properties
Accessible surface: 543.689	Positive charged surface: 251.4	Negative charged surface: 292.289	Volume: 290.375
Hydrophobic surface: 420.06	Hydrophilic surface: 123.629

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.