MMsINC Database Search


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MMsINC code: MMs02658078

Type: Neutral
Formula: C₁₃H₁₂ClNO₃

SMILES:

Clc1c2n(C)c(C(OCC)=O)c(c2ccc1)C=O

InChI:

InChI=1/C13H12ClNO3/c1-3-18-13(17)12-9(7-16)8-5-4-6-10(14)11(8)15(12)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.453 kcal/mol

Physical Properties
Molecular Weight: 265.696 g/mol	logS: -3.17105	SlogP: 3.1801	Reactive groups: 1

Topological Properties
Globularity: 0.0156518	Sterimol/B1: 2.37739	Sterimol/B2: 2.49846	Sterimol/B3: 4.66636
Sterimol/B4: 5.99165	Sterimol/L: 14.316

Surface and Volume Properties
Accessible surface: 453.75	Positive charged surface: 264.438	Negative charged surface: 183.402	Volume: 238.125
Hydrophobic surface: 348.098	Hydrophilic surface: 105.652

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.