MMsINC Database Search


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MMsINC code: MMs02323354

Type: Neutral
Formula: C₁₀H₉ClO₄

SMILES:

Clc1cccc(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C10H9ClO4/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0462 kcal/mol

Physical Properties
Molecular Weight: 228.631 g/mol	logS: -2.88263	SlogP: 1.9132	Reactive groups: 0

Topological Properties
Globularity: 0.0553455	Sterimol/B1: 2.82653	Sterimol/B2: 3.25192	Sterimol/B3: 3.80102
Sterimol/B4: 6.83123	Sterimol/L: 11.7317

Surface and Volume Properties
Accessible surface: 414.616	Positive charged surface: 257.663	Negative charged surface: 156.953	Volume: 196.25
Hydrophobic surface: 358.121	Hydrophilic surface: 56.495

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.