MMsINC Database Search


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MMsINC code: MMs01379748

Type: Neutral
Formula: C₉H₉ClO₄

SMILES:

Clc1cc(cc(OCC)c1O)C(O)=O

InChI:

InChI=1/C9H9ClO4/c1-2-14-7-4-5(9(12)13)3-6(10)8(7)11/h3-4,11H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6824 kcal/mol

Physical Properties
Molecular Weight: 216.62 g/mol	logS: -2.10421	SlogP: 2.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0234968	Sterimol/B1: 2.39849	Sterimol/B2: 2.41004	Sterimol/B3: 3.95599
Sterimol/B4: 6.09258	Sterimol/L: 11.506

Surface and Volume Properties
Accessible surface: 401.465	Positive charged surface: 221.323	Negative charged surface: 180.142	Volume: 181
Hydrophobic surface: 234.123	Hydrophilic surface: 167.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01379749
ENAMINE-ZINC03335916