MMsINC Database Search


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MMsINC code: MMs01941447

Type: Neutral
Formula: C₁₇H₁₃ClO₅

SMILES:

Clc1cc2Oc3c(C(=O)c2cc1)c(O)cc(OC(C(=O)C)C)c3

InChI:

InChI=1/C17H13ClO5/c1-8(19)9(2)22-11-6-13(20)16-15(7-11)23-14-5-10(18)3-4-12(14)17(16)21/h3-7,9,20H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3272 kcal/mol

Physical Properties
Molecular Weight: 332.739 g/mol	logS: -5.09528	SlogP: 3.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0326863	Sterimol/B1: 2.1326	Sterimol/B2: 4.46495	Sterimol/B3: 4.52934
Sterimol/B4: 4.5668	Sterimol/L: 17.4241

Surface and Volume Properties
Accessible surface: 543.435	Positive charged surface: 279.933	Negative charged surface: 263.501	Volume: 285.5
Hydrophobic surface: 405.923	Hydrophilic surface: 137.512

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.