MMsINC Database Search


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MMsINC code: MMs01397225

Type: Neutral
Formula: C₁₅H₁₃ClO₅

SMILES:

Clc1ccc(cc1)C(OCc1oc(C)c(c1)C(OC)=O)=O

InChI:

InChI=1/C15H13ClO5/c1-9-13(15(18)19-2)7-12(21-9)8-20-14(17)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5628 kcal/mol

Physical Properties
Molecular Weight: 308.717 g/mol	logS: -4.71549	SlogP: 3.65142	Reactive groups: 0

Topological Properties
Globularity: 0.0963212	Sterimol/B1: 2.20839	Sterimol/B2: 2.24026	Sterimol/B3: 5.55583
Sterimol/B4: 6.74997	Sterimol/L: 17.0273

Surface and Volume Properties
Accessible surface: 563.859	Positive charged surface: 307.335	Negative charged surface: 256.525	Volume: 273.5
Hydrophobic surface: 472	Hydrophilic surface: 91.859

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.