MMsINC Database Search


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MMsINC code: MMs00002319

Type: Neutral
Formula: C₁₄H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)-c1cn(CCO)c(C)c1C(O)=O

InChI:

InChI=1/C14H14ClNO3/c1-9-13(14(18)19)12(8-16(9)6-7-17)10-2-4-11(15)5-3-10/h2-5,8,17H,6-7H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1739 kcal/mol

Physical Properties
Molecular Weight: 279.723 g/mol	logS: -2.96303	SlogP: 3.07382	Reactive groups: 0

Topological Properties
Globularity: 0.0970777	Sterimol/B1: 2.53144	Sterimol/B2: 3.44048	Sterimol/B3: 3.92592
Sterimol/B4: 5.6395	Sterimol/L: 15.0887

Surface and Volume Properties
Accessible surface: 502.389	Positive charged surface: 264.993	Negative charged surface: 237.395	Volume: 256.375
Hydrophobic surface: 352.447	Hydrophilic surface: 149.942

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00002320
ACDBLOCKS-ZINC04235032