MMsINC Database Search


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MMsINC code: MMs00590232

Type: Neutral
Formula: C₁₄H₁₁ClO₄

SMILES:

Clc1ccccc1OCC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11ClO4/c15-11-3-1-2-4-14(11)19-8-13(18)10-6-5-9(16)7-12(10)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0197 kcal/mol

Physical Properties
Molecular Weight: 278.691 g/mol	logS: -3.5449	SlogP: 3.0129	Reactive groups: 0

Topological Properties
Globularity: 0.00667481	Sterimol/B1: 2.33337	Sterimol/B2: 2.41378	Sterimol/B3: 2.56639
Sterimol/B4: 6.53469	Sterimol/L: 15.3413

Surface and Volume Properties
Accessible surface: 490.094	Positive charged surface: 248.649	Negative charged surface: 241.445	Volume: 242.25
Hydrophobic surface: 361.685	Hydrophilic surface: 128.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.