MMsINC Database Search


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MMsINC code: MMs00623348

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

Clc1ccccc1C(=O)COC(=O)c1cccc(C)c1O

InChI:

InChI=1/C16H13ClO4/c1-10-5-4-7-12(15(10)19)16(20)21-9-14(18)11-6-2-3-8-13(11)17/h2-8,19H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3095 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -4.39867	SlogP: 3.39372	Reactive groups: 0

Topological Properties
Globularity: 0.00570328	Sterimol/B1: 2.34241	Sterimol/B2: 2.50464	Sterimol/B3: 3.01013
Sterimol/B4: 5.95934	Sterimol/L: 17.3317

Surface and Volume Properties
Accessible surface: 531.058	Positive charged surface: 279.579	Negative charged surface: 251.479	Volume: 272.375
Hydrophobic surface: 436.69	Hydrophilic surface: 94.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.