MMsINC Database Search


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MMsINC code: MMs02257990

Type: Neutral
Formula: C₉H₇ClO₅

SMILES:

Clc1cc(C(O)=O)c(OCC(O)=O)cc1

InChI:

InChI=1/C9H7ClO5/c10-5-1-2-7(15-4-8(11)12)6(3-5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5333 kcal/mol

Physical Properties
Molecular Weight: 230.603 g/mol	logS: -2.13479	SlogP: 1.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0103819	Sterimol/B1: 2.37377	Sterimol/B2: 2.37633	Sterimol/B3: 2.56014
Sterimol/B4: 7.27108	Sterimol/L: 13.0558

Surface and Volume Properties
Accessible surface: 400.299	Positive charged surface: 198.163	Negative charged surface: 202.136	Volume: 183.25
Hydrophobic surface: 210.207	Hydrophilic surface: 190.092

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02257991
NCID-ZINC01605842