MMsINC Database Search


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MMsINC code: MMs00002320

Type: Ionized
Formula: C₁₄H₁₃ClNO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6356 kcal/mol

Physical Properties
Molecular Weight: 278.715 g/mol	logS: -3.22348	SlogP: 1.73912	Reactive groups: 0

Topological Properties
Globularity: 0.105266	Sterimol/B1: 3.02228	Sterimol/B2: 3.3707	Sterimol/B3: 3.89936
Sterimol/B4: 5.98478	Sterimol/L: 14.8363

Surface and Volume Properties
Accessible surface: 491.881	Positive charged surface: 248.384	Negative charged surface: 243.497	Volume: 250.5
Hydrophobic surface: 348.078	Hydrophilic surface: 143.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00002319
ACDBLOCKS-ZINC04235032