MMsINC Database Search


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MMsINC code: MMs01871934

Type: Neutral
Formula: C₁₃H₁₄ClNO₃

SMILES:

ClCC1=Cc2cc(OC)c(OC)cc2N(C)C1=O

InChI:

InChI=1/C13H14ClNO3/c1-15-10-6-12(18-3)11(17-2)5-8(10)4-9(7-14)13(15)16/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2563 kcal/mol

Physical Properties
Molecular Weight: 267.712 g/mol	logS: -2.98483	SlogP: 2.3024	Reactive groups: 1

Topological Properties
Globularity: 0.026494	Sterimol/B1: 1.969	Sterimol/B2: 2.37643	Sterimol/B3: 2.51309
Sterimol/B4: 8.08533	Sterimol/L: 12.1817

Surface and Volume Properties
Accessible surface: 471.85	Positive charged surface: 335.67	Negative charged surface: 136.181	Volume: 243.875
Hydrophobic surface: 348.767	Hydrophilic surface: 123.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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.