MMsINC Database Search


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MMsINC code: MMs00277520

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1ccc(cc1)C(Oc1ccc(cc1)C(OCCC)=O)=O

InChI:

InChI=1/C17H15ClO4/c1-2-11-21-16(19)12-5-9-15(10-6-12)22-17(20)13-3-7-14(18)8-4-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1913 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -5.14394	SlogP: 4.126	Reactive groups: 0

Topological Properties
Globularity: 0.030326	Sterimol/B1: 2.98988	Sterimol/B2: 3.11958	Sterimol/B3: 3.48443
Sterimol/B4: 4.35022	Sterimol/L: 20.9476

Surface and Volume Properties
Accessible surface: 584.739	Positive charged surface: 313.567	Negative charged surface: 271.172	Volume: 292.125
Hydrophobic surface: 493.102	Hydrophilic surface: 91.637

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.