MMsINC Database Search


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MMsINC code: MMs01937160

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1cc(ccc1)C1CC(=O)c2c(oc(C(OC)=O)c2C)C1

InChI:

InChI=1/C17H15ClO4/c1-9-15-13(19)7-11(10-4-3-5-12(18)6-10)8-14(15)22-16(9)17(20)21-2/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6254 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -4.64049	SlogP: 3.94069	Reactive groups: 0

Topological Properties
Globularity: 0.0635687	Sterimol/B1: 2.61286	Sterimol/B2: 3.8987	Sterimol/B3: 4.6828
Sterimol/B4: 7.13136	Sterimol/L: 16.2404

Surface and Volume Properties
Accessible surface: 544.305	Positive charged surface: 310.291	Negative charged surface: 234.015	Volume: 284.875
Hydrophobic surface: 459.286	Hydrophilic surface: 85.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.